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Showing NP-Card for (2r)-3-amino-2-hydroxy-3-methylbutanoic acid (NP0145599)

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Record Information
Version2.0
Created at2022-09-02 00:49:53 UTC
Updated at2022-09-02 00:49:53 UTC
NP-MRD IDNP0145599
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-3-amino-2-hydroxy-3-methylbutanoic acid
Description(2R)-3-amino-2-hydroxy-3-methylbutanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. (2r)-3-amino-2-hydroxy-3-methylbutanoic acid is found in Pleurocybella porrigens. Based on a literature review very few articles have been published on (2R)-3-amino-2-hydroxy-3-methylbutanoic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0145599 ((2r)-3-amino-2-hydroxy-3-methylbutanoic acid)


  Mrv1652309022202492D          

  9  8  0  0  1  0            999 V2000
    0.4125    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  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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 O   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  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0145599 ((2r)-3-amino-2-hydroxy-3-methylbutanoic acid)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5636    0.1139   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    0.0191    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.9368    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    1.3564    0.6609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.4009   -0.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1114    0.5314   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -0.4313    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -1.2058    1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    0.3852    0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.8709   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    0.9113   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    0.3406   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -1.9207    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -1.1478    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -0.5435    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    1.7756    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    1.9258   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.4152   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1502   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    1.3634    0.1644 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  0
  5  7  1  0
  7  9  1  0
  7  8  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  6
  6 19  1  0
  9 20  1  0
M  END
Download

3D SDF for NP0145599 ((2r)-3-amino-2-hydroxy-3-methylbutanoic acid)


  Mrv1652309022202492D          

  9  8  0  0  1  0            999 V2000
    0.4125    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  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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 O   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  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145599

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
YNEGEPKXRPUBDF-VKHMYHEASA-N

> <FORMULA>
C5H11NO3

> <MOLECULAR_WEIGHT>
133.147

> <EXACT_MASS>
133.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.89023592576774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-amino-2-hydroxy-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.1914111222223

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.533406932596534

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4899860751567378

> <JCHEM_PKA_STRONGEST_BASIC>
10.165719710680706

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
31.098000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-amino-2-hydroxy-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0145599 ((2r)-3-amino-2-hydroxy-3-methylbutanoic acid)

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PDB for NP0145599 ((2r)-3-amino-2-hydroxy-3-methylbutanoic 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       0.770   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  C   UNK     0       0.206   1.897   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.874   3.437   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9  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                                                  
CONECT    6    5                                                            
CONECT    7    5    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 NP0145599 ((2r)-3-amino-2-hydroxy-3-methylbutanoic acid)
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SMILES for NP0145599 ((2r)-3-amino-2-hydroxy-3-methylbutanoic acid)
CC(C)(N)[C@@H](O)C(O)=O
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INCHI for NP0145599 ((2r)-3-amino-2-hydroxy-3-methylbutanoic acid)
InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-/m0/s1
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View in JSmol
Synonyms
ValueSource
(2R)-3-Amino-2-hydroxy-3-methylbutanoateGenerator
Chemical FormulaC5H11NO3
Average Mass133.1470 Da
Monoisotopic Mass133.07389 Da
IUPAC Name(2R)-3-amino-2-hydroxy-3-methylbutanoic acid
Traditional Name(2R)-3-amino-2-hydroxy-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(N)[C@@H](O)C(O)=O
InChI Identifier
InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-/m0/s1
InChI KeyYNEGEPKXRPUBDF-VKHMYHEASA-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
Pleurocybella porrigensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentBeta amino acids and derivatives  
Alternative Parents
Substituents
  • Beta amino acid or derivatives
    • 

  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Monosaccharide
    • 

  • Amino acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • 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-2.5ALOGPS
logP-3.2ChemAxon
logS0.46ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)10.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.1 m³·mol⁻¹ChemAxon
Polarizability12.89 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 Compound15198454  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]