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Showing NP-Card for (2s)-3-amino-2-(carboxyformamido)propanoic acid (NP0258437)

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Record Information
Version2.0
Created at2022-09-07 23:53:30 UTC
Updated at2022-09-07 23:53:30 UTC
NP-MRD IDNP0258437
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-3-amino-2-(carboxyformamido)propanoic acid
DescriptionUNII-CS0AWD2ICJ belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. (2s)-3-amino-2-(carboxyformamido)propanoic acid is found in Lathyrus sativus. Based on a literature review very few articles have been published on UNII-CS0AWD2ICJ.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0258437 ((2s)-3-amino-2-(carboxyformamido)propanoic acid)


  Mrv1652309082201532D          

 12 11  0  0  1  0            999 V2000
    4.5375    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0258437 ((2s)-3-amino-2-(carboxyformamido)propanoic acid)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.8706   -0.1677   -0.3271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -0.7548    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.2925   -0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7222   -0.3213    0.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -0.4388   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    0.0059   -1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.0582   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -1.5053    0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -1.1741   -1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    1.3783    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    1.6182    1.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    2.0962    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143    0.6020   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.2117    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -1.0780    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -1.6302   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.6532   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498   -0.6988    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.3467   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    2.3159    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  9  1  0
  7  8  2  0
  3 10  1  0
 10 12  1  0
 10 11  2  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  6
  4 18  1  0
  9 19  1  0
 12 20  1  0
M  END
Download

3D SDF for NP0258437 ((2s)-3-amino-2-(carboxyformamido)propanoic acid)


  Mrv1652309082201532D          

 12 11  0  0  1  0            999 V2000
    4.5375    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC[C@H](NC(=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1

> <INCHI_KEY>
FNXJKVNOUQAQMB-REOHCLBHSA-N

> <FORMULA>
C5H8N2O5

> <MOLECULAR_WEIGHT>
176.128

> <EXACT_MASS>
176.043321366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.807113760717957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-amino-2-(carboxyformamido)propanoic acid

> <JCHEM_LOGP>
-4.545025269722786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.988101794550906

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1591962780162373

> <JCHEM_PKA_STRONGEST_BASIC>
9.279367512842128

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
34.937200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-amino-2-(carboxyformamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0258437 ((2s)-3-amino-2-(carboxyformamido)propanoic acid)

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PDB for NP0258437 ((2s)-3-amino-2-(carboxyformamido)propanoic acid)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  N   UNK     0       8.470   6.668   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.620   5.335   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0258437 ((2s)-3-amino-2-(carboxyformamido)propanoic acid)
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SMILES for NP0258437 ((2s)-3-amino-2-(carboxyformamido)propanoic acid)
NC[C@H](NC(=O)C(O)=O)C(O)=O
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INCHI for NP0258437 ((2s)-3-amino-2-(carboxyformamido)propanoic acid)
InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H8N2O5
Average Mass176.1280 Da
Monoisotopic Mass176.04332 Da
IUPAC Name(2S)-3-amino-2-(carboxyformamido)propanoic acid
Traditional Name(2S)-3-amino-2-(carboxyformamido)propanoic acid
CAS Registry NumberNot Available
SMILES
NC[C@H](NC(=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
InChI KeyFNXJKVNOUQAQMB-REOHCLBHSA-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
Lathyrus sativusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-L-alpha-amino acids  
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxamide group
    • 

  • Amino acid
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-4.5ChemAxon
pKa (Strongest Acidic)2.16ChemAxon
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.94 m³·mol⁻¹ChemAxon
Polarizability14.81 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 ID4956487  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6454151  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]