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Showing NP-Card for 2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid (NP0179576)

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Record Information
Version2.0
Created at2022-09-03 17:47:06 UTC
Updated at2022-09-03 17:47:06 UTC
NP-MRD IDNP0179576
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid
Description2-Amino-3-[(1-hydroxyethylidene)amino]propanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid is found in Acacia paradoxa. 2-Amino-3-[(1-hydroxyethylidene)amino]propanoic acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0179576 (2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid)


  Mrv1533004241516402D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for NP0179576 (2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1131   -0.7543   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -0.0105   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    0.5572   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.0407   -0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    0.7453   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    0.5966    0.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2209    1.1587    1.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.8274    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -1.3573    1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.5713   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -0.4822   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -0.5019    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.8601   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -0.4464    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.8130   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    0.3818   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.1413   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    1.6129    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.3759    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -1.3433   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  6
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
Download

3D SDF for NP0179576 (2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid)


  Mrv1533004241516402D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179576

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c1-3(8)7-2-4(6)5(9)10/h4H,2,6H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
YSPAKPPINKSOKX-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.146

> <EXACT_MASS>
146.06914219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.030291779701063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-acetamidopropanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.173735892126871

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.686136834428787

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.133168710303206

> <JCHEM_PKA_STRONGEST_BASIC>
8.50250987300176

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
33.142300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-acetamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0179576 (2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid)

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PDB for NP0179576 (2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.954   3.437   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0179576 (2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid)
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SMILES for NP0179576 (2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid)
CC(=O)NCC(N)C(O)=O
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INCHI for NP0179576 (2-amino-3-[(1-hydroxyethylidene)amino]propanoic acid)
InChI=1S/C5H10N2O3/c1-3(8)7-2-4(6)5(9)10/h4H,2,6H2,1H3,(H,7,8)(H,9,10)
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Synonyms
ValueSource
2-Amino-3-[(1-hydroxyethylidene)amino]propanoateGenerator
Chemical FormulaC5H10N2O3
Average Mass146.1460 Da
Monoisotopic Mass146.06914 Da
IUPAC Name2-amino-3-acetamidopropanoic acid
Traditional Name2-amino-3-acetamidopropanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NCC(N)C(O)=O
InChI Identifier
InChI=1S/C5H10N2O3/c1-3(8)7-2-4(6)5(9)10/h4H,2,6H2,1H3,(H,7,8)(H,9,10)
InChI KeyYSPAKPPINKSOKX-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
Acacia paradoxaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • Acetamide
    • 

  • Carboxamide group
    • 

  • Amino acid
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Primary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • 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-3ALOGPS
logP-4.2ChemAxon
logS-0.34ALOGPS
pKa (Strongest Acidic)2.13ChemAxon
pKa (Strongest Basic)8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.14 m³·mol⁻¹ChemAxon
Polarizability14.03 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 Compound12760439  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]