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Showing NP-Card for (R)-beta-Aminoisobutyric acid (NP0334707)

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Record Information
Version2.0
Created at2024-09-10 19:36:59 UTC
Updated at2024-09-10 19:36:59 UTC
NP-MRD IDNP0334707
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-beta-Aminoisobutyric acid
Description(R)-beta-Aminoisobutyric acid, also known as (R)-b-aminoisobutyrate or (R)-3-amino-2-methylpropanoate, 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 (R)-beta-Aminoisobutyric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (R)-beta-Aminoisobutyric acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, (R)-beta-Aminoisobutyric acid has been detected, but not quantified in, several different foods, such as wild rices, turmerics, cashew nuts, evergreen huckleberries, and moth beans. This could make (R)-beta-aminoisobutyric acid a potential biomarker for the consumption of these foods. The (R)-enantiomer of 3-aminoisobutyric acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334707 ((R)-beta-Aminoisobutyric acid)

      
  Mrv1652303071919452D          

  7  6  0  0  1  0            999 V2000
   21.3917  -14.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -13.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2496  -14.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -14.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5351  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -15.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for NP0334707 ((R)-beta-Aminoisobutyric acid)

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3D SDF for NP0334707 ((R)-beta-Aminoisobutyric acid)
      
  Mrv1652303071919452D          

  7  6  0  0  1  0            999 V2000
   21.3917  -14.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -13.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2496  -14.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -14.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5351  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -15.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334707

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
QCHPKSFMDHPSNR-GSVOUGTGSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.435269853677193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-amino-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-2.6306785728873137

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17495406481514

> <JCHEM_PKA_STRONGEST_BASIC>
10.324199994995906

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
25.277300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-β-aminoisobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334707 ((R)-beta-Aminoisobutyric acid)
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PDB for NP0334707 ((R)-beta-Aminoisobutyric acid)
HEADER    PROTEIN                                 07-MAR-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-19         0                                  
HETATM    1  O   UNK     0      39.931 -27.337   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      41.265 -25.027   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      45.266 -27.337   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      42.599 -27.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.932 -26.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.599 -28.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.265 -26.567   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    5                                                            
CONECT    4    5    6    7                                                  
CONECT    5    3    4                                                       
CONECT    6    4                                                            
CONECT    7    1    2    4                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0334707 ((R)-beta-Aminoisobutyric acid)
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SMILES for NP0334707 ((R)-beta-Aminoisobutyric acid)
C[C@H](CN)C(O)=O
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INCHI for NP0334707 ((R)-beta-Aminoisobutyric acid)
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
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Synonyms
ValueSource
(R)-3-Amino-2-methylpropanoateChEBI
D-3-Amino-isobutanoateChEBI
(R)-3-AminoisobutyrateKegg
D-3-AminoisobutanoateKegg
(R)-beta-AminoisobutyrateKegg
(R)-3-Amino-2-methylpropanoic acidGenerator
D-3-Amino-isobutanoic acidGenerator
(R)-3-Aminoisobutyric acidGenerator
D-3-Aminoisobutanoic acidGenerator
(R)-b-AminoisobutyrateGenerator
(R)-b-Aminoisobutyric acidGenerator
(R)-Β-aminoisobutyrateGenerator
(R)-Β-aminoisobutyric acidGenerator
(2R)-3-Amino-2-methylpropanoic acidHMDB
(2R)-3-Amino-2-methylpropanoateHMDB
(R)-b-Amino-isobutyrateHMDB
(-)-b-AminoisobutyrateHMDB
(-)-b-Aminoisobutyric acidHMDB
(-)-beta-AminoisobutyrateHMDB
(-)-beta-Aminoisobutyric acidHMDB
(2R)-3-Amino-2-methyl-propanoateHMDB
(2R)-3-Amino-2-methyl-propanoic acidHMDB
(R)-3-Amino-2-methyl-propanoateHMDB
(R)-3-Amino-2-methyl-propanoic acidHMDB
D-2-Methyl-b-alanineHMDB
D-3-Amino-2-methylpropanoateHMDB
D-3-Amino-2-methylpropanoic acidHMDB
D-3-Amino-2-methylpropionateHMDB
D-3-Amino-2-methylpropionic acidHMDB
D-b-AminoisobutyrateHMDB
D-b-Aminoisobutyric acidHMDB
delta-2-Methyl-beta-alanineHMDB
delta-3-Amino-2-methylpropanoateHMDB
delta-3-Amino-2-methylpropanoic acidHMDB
delta-3-Amino-2-methylpropionateHMDB
delta-3-Amino-2-methylpropionic acidHMDB
delta-beta-AminoisobutyrateHMDB
delta-beta-Aminoisobutyric acidHMDB
R-b-AminoisobutyrateHMDB
R-beta-AminoisobutyrateHMDB
(R)-beta-Aminoisobutyric acidChEBI
Chemical FormulaC4H9NO2
Average Mass103.1198 Da
Monoisotopic Mass103.06333 Da
IUPAC Name(2R)-3-amino-2-methylpropanoic acid
Traditional Name(R)-β-aminoisobutyric acid
CAS Registry NumberNot Available
SMILES
C[C@H](CN)C(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
InChI KeyQCHPKSFMDHPSNR-GSVOUGTGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • 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-3ALOGPS
logP-2.6ChemAxon
logS0.55ALOGPS
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)10.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.28 m³·mol⁻¹ChemAxon
Polarizability10.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002299  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030143  
KNApSAcK IDNot Available
Chemspider ID4573585  
KEGG Compound IDC01205  
BioCyc IDCPD-471  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6599  
PubChem Compound5459822  
PDB IDNot Available
ChEBI ID16320  
Good Scents IDNot Available
References
General References