Np mrd loader

Showing NP-Card for (2r,3s)-2,3-diaminobutanoic acid (NP0156307)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-02 13:29:50 UTC
Updated at2022-09-02 13:29:50 UTC
NP-MRD IDNP0156307
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,3s)-2,3-diaminobutanoic acid
DescriptionUNII-87BW6W8UA0 belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. (2r,3s)-2,3-diaminobutanoic acid is found in Lotus tenuis. Based on a literature review very few articles have been published on UNII-87BW6W8UA0.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0156307 ((2r,3s)-2,3-diaminobutanoic acid)


  Mrv1652309022215292D          

  8  7  0  0  1  0            999 V2000
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for NP0156307 ((2r,3s)-2,3-diaminobutanoic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.5041    0.9967    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -0.2892   -0.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4723   -1.1140   -0.9373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    0.0584   -0.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4637   -1.0906   -0.7439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    0.9715    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    2.0435    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    0.6287    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    1.3635    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    1.8244   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    0.8297    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.8079    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -0.8712   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -2.1216   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.6091   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -0.9121   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -1.9710   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -0.1482    1.6176 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
  4  5  1  0
  4  6  1  0
  6  8  1  0
  6  7  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  3 14  1  0
  4 15  1  6
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
Download

3D SDF for NP0156307 ((2r,3s)-2,3-diaminobutanoic acid)


  Mrv1652309022215292D          

  8  7  0  0  1  0            999 V2000
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156307

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m0/s1

> <INCHI_KEY>
SXGMVGOVILIERA-STHAYSLISA-N

> <FORMULA>
C4H10N2O2

> <MOLECULAR_WEIGHT>
118.136

> <EXACT_MASS>
118.07422757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.532419880069705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-diaminobutanoic acid

> <ALOGPS_LOGP>
-3.71

> <JCHEM_LOGP>
-3.604996900594267

> <ALOGPS_LOGS>
0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2240980415006453

> <JCHEM_PKA_STRONGEST_BASIC>
9.78402521539802

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
28.117300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-diaminobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0156307 ((2r,3s)-2,3-diaminobutanoic acid)

Download
PDB for NP0156307 ((2r,3s)-2,3-diaminobutanoic acid)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.000   2.667   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

Download
3D PDB for NP0156307 ((2r,3s)-2,3-diaminobutanoic acid)
Download
SMILES for NP0156307 ((2r,3s)-2,3-diaminobutanoic acid)
C[C@H](N)[C@@H](N)C(O)=O
Download
INCHI for NP0156307 ((2r,3s)-2,3-diaminobutanoic acid)
InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC4H10N2O2
Average Mass118.1360 Da
Monoisotopic Mass118.07423 Da
IUPAC Name(2R,3S)-2,3-diaminobutanoic acid
Traditional Name(2R,3S)-2,3-diaminobutanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H](N)[C@@H](N)C(O)=O
InChI Identifier
InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m0/s1
InChI KeySXGMVGOVILIERA-STHAYSLISA-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
Lotus glaberLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentD-alpha-amino acids  
Alternative Parents
Substituents
  • D-alpha-amino acid
    • 

  • Fatty acid
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Primary aliphatic amine
    • 

  • 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-3.7ALOGPS
logP-3.6ChemAxon
logS0.39ALOGPS
pKa (Strongest Acidic)2.22ChemAxon
pKa (Strongest Basic)9.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.12 m³·mol⁻¹ChemAxon
Polarizability11.53 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 ID9226786  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11051624  
PDB IDQ3S  
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]