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Showing NP-Card for succinamic acid, 3-amino- (NP0263103)

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Record Information
Version1.0
Created at2022-09-08 06:10:52 UTC
Updated at2022-09-08 06:10:52 UTC
NP-MRD IDNP0263103
Secondary Accession NumbersNone
Natural Product Identification
Common Namesuccinamic acid, 3-amino-
DescriptionAspartic 1-amide, also known as alpha-asparagine or 3-aminosuccinamate, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. succinamic acid, 3-amino- is found in Astragalus falcatus, Chara corallina and Morus australis. Aspartic 1-amide is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0263103 (succinamic acid, 3-amino-)


  Mrv1533004171521122D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0263103 (succinamic acid, 3-amino-)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.0897   -1.3114   -0.3148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    0.0133   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.8686    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    0.4399   -0.5015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0680    1.8383   -0.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -0.3943    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -0.1135    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.7340   -0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.7852    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.5136   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -2.1446   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.2750   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    2.0763    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    2.3679   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.1569    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -1.4779    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -0.7161    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 13  1  0
  5 14  1  0
  4 12  1  6
  6 15  1  0
  6 16  1  0
  9 17  1  0
  1 10  1  0
  1 11  1  0
M  END
Download

3D SDF for NP0263103 (succinamic acid, 3-amino-)


  Mrv1533004171521122D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC(O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)

> <INCHI_KEY>
PMLJIHNCYNOQEQ-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.119

> <EXACT_MASS>
132.053492126

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.786549791067461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-4.290783757380806

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.811252144152562

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6044197102788114

> <JCHEM_PKA_STRONGEST_BASIC>
8.533549789093156

> <JCHEM_POLAR_SURFACE_AREA>
106.41000000000001

> <JCHEM_REFRACTIVITY>
28.3549

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoasparagine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0263103 (succinamic acid, 3-amino-)

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PDB for NP0263103 (succinamic acid, 3-amino-)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.977  -0.206   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0263103 (succinamic acid, 3-amino-)
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SMILES for NP0263103 (succinamic acid, 3-amino-)
NC(CC(O)=O)C(N)=O
Download
INCHI for NP0263103 (succinamic acid, 3-amino-)
InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)
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Synonyms
ValueSource
3-Aminosuccinamic acidChEBI
alpha-AsparagineChEBI
Aspartic acid 1-amideChEBI
DL-alpha-AsparagineChEBI
DL-IsoasparagineChEBI
IsoasparagineChEBI
3-AminosuccinamateGenerator
a-AsparagineGenerator
Α-asparagineGenerator
Aspartate 1-amideGenerator
DL-a-AsparagineGenerator
DL-Α-asparagineGenerator
Chemical FormulaC4H8N2O3
Average Mass132.1190 Da
Monoisotopic Mass132.05349 Da
IUPAC Name3-amino-3-carbamoylpropanoic acid
Traditional Nameisoasparagine
CAS Registry NumberNot Available
SMILES
NC(CC(O)=O)C(N)=O
InChI Identifier
InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)
InChI KeyPMLJIHNCYNOQEQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Astragalus falcatusLOTUS Database
Chara corallinaLOTUS Database
Morus australisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAspartic acid and derivatives  
Alternative Parents
Substituents
  • Aspartic acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Fatty amide
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Carboxamide group
    • 

  • Primary carboxylic acid amide
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.5ALOGPS
logP-4.3ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.41 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.35 m³·mol⁻¹ChemAxon
Polarizability11.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound352913  
PDB IDNot Available
ChEBI ID49010  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]