(2R)-2-amino-3-methylpentanoic acid

• ChemBase ID: 104201
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CCC(C)[C@@H](N)C(=O)O
• Canonical SMILES: CCC([C@H](C(=O)O)N)C
• InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4?,5-/m1/s1
• InChIKey: AGPKZVBTJJNPAG-BRJRFNKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-methylpentanoic acid
• Synonyms: [-]-2-Amino-3-methylpentanoic acid; D-ISOLEUCINE

Database IDs

• CAS Number: 319-78-8
• EC Number: 206-269-2
• PubChem SID: 162091502
• PubChem CID: 11051686

CALCULATED PROPERTIES

• Acid pKa: 2.7913082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5088165
• LogD (pH = 7.4): -1.5107228
• Log P: -1.5084066
• Molar Refractivity: 34.0939 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: NR4700000

DETAILS

MP Biomedicals - 02155094

([-]-2-Amino-3-methylpentanoic acid) Crystalline May contain up to 10% allo-isomer.