Np mrd loader

Showing NP-Card for (2s)-2-amino(²h₄)propanoic acid (NP0295812)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-10 05:01:01 UTC
Updated at2022-09-10 05:01:01 UTC
NP-MRD IDNP0295812
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-amino(²h₄)propanoic acid
DescriptionL-alanine-2,3,3,3-d4, also known as L-alanine-D4, belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on L-alanine-2,3,3,3-d4.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0295812 ((2s)-2-amino(²h₄)propanoic acid)


  Mrv1652309102207012D          

 10  9  0  0  1  0            999 V2000
    1.5395    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  ISO  4   1   2   3   2   4   2   6   2
M  END
Download

3D MOL for NP0295812 ((2s)-2-amino(²h₄)propanoic acid)

     RDKit          3D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.1986    0.0816   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -0.3589   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    0.1375   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -1.4603   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.0692    0.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0677   -0.0332    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    1.4392    0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.8277    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.0666    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -0.2878    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.7941   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    1.7933    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -0.2803   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  5  8  1  0
  8 10  1  0
  8  9  2  0
  7 11  1  0
  7 12  1  0
 10 13  1  0
M  ISO  4   1   2   3   2   4   2   6   2
M  END
Download

3D SDF for NP0295812 ((2s)-2-amino(²h₄)propanoic acid)


  Mrv1652309102207012D          

 10  9  0  0  1  0            999 V2000
    1.5395    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  ISO  4   1   2   3   2   4   2   6   2
M  END
> <DATABASE_ID>
NP0295812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[2H]C([2H])([2H])[C@]([2H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1D3,2D

> <INCHI_KEY>
QNAYBMKLOCPYGJ-IALWIIEESA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
93.118

> <EXACT_MASS>
93.072785453

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.477614269482718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino(2H4)propanoic acid

> <JCHEM_LOGP>
-2.8407879097329416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474897471379417

> <JCHEM_PKA_STRONGEST_BASIC>
9.476905287351833

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
20.497300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino(2H4)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0295812 ((2s)-2-amino(²h₄)propanoic acid)

Download
PDB for NP0295812 ((2s)-2-amino(²h₄)propanoic acid)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  H   UNK     0       2.874   3.437   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0       0.770   4.001   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0       0.206   1.897   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       3.080   2.667   0.000  0.00  0.00           H+0
HETATM    7  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0295812 ((2s)-2-amino(²h₄)propanoic acid)
Download
SMILES for NP0295812 ((2s)-2-amino(²h₄)propanoic acid)
[2H]C([2H])([2H])[C@]([2H])(N)C(O)=O
Download
INCHI for NP0295812 ((2s)-2-amino(²h₄)propanoic acid)
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1D3,2D
Download
View in JSmol
Synonyms
ValueSource
2,3,3,3-TetradeuterioL-alanineChEBI
L-Alanine-D4ChEBI
Chemical FormulaC3H7NO2
Average Mass93.1180 Da
Monoisotopic Mass93.07279 Da
IUPAC Name(2S)-2-amino(2H4)propanoic acid
Traditional Name(2S)-2-amino(2H4)propanoic acid
CAS Registry NumberNot Available
SMILES
[2H]C([2H])([2H])[C@]([2H])(N)C(O)=O
InChI Identifier
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1D3,2D
InChI KeyQNAYBMKLOCPYGJ-IALWIIEESA-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 NMR13C NMR Spectrum (1D, 252 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 NMR13C NMR Spectrum (1D, 75 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 NMR13C NMR Spectrum (1D, 126 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 NMR13C NMR Spectrum (1D, 176 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 NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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 ParentAlanine and derivatives  
Alternative Parents
Substituents
  • Alanine or derivatives
    • 

  • Alpha-amino acid
    • 

  • D-alpha-amino acid
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • 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-2.8ChemAxon
pKa (Strongest Acidic)2.47ChemAxon
pKa (Strongest Basic)9.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.5 m³·mol⁻¹ChemAxon
Polarizability8.48 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 ID21170362  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12205373  
PDB IDNot Available
ChEBI ID76050  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]