(2R)-2-amino-2-methylbutanoic acid

• ChemBase ID: 3788
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CCC(C)(N)C(=O)O
• Canonical SMILES: CC(C(=O)O)(CC)N
• InChI: InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1
• InChIKey: GCHPUFAZSONQIV-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-methylbutanoic acid; 2-amino-2-methylbutanoic acid
• IUPAC Traditional name: D-isovaline; isovaline
• Synonyms: D-Isovaline; 2-Amino-2-methylbutyric acid; 2-Ethylalanine; α-Ethylalanine; Isovaline; 2-amino-2-methylbutanoic acid

Database IDs

• CAS Number: 595-39-1
• MDL Number: MFCD00272968
• PubChem SID: 160967225; 46508168
• PubChem CID: 2724877; 6971275
• Chemspider ID: 85483
• Wikipedia Title: Isovaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6789753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8859984
• LogD (pH = 7.4): -1.8871567
• Log P: -1.8856732
• Molar Refractivity: 29.7346 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.07
• LOG S: 0.31
• Solubility (Water): 2.38e+02 g/l

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): -2.089

Product Information

• Purity: 95%

DETAILS

DrugBank - DB04171

Drug information: experimental