(2S)-2-amino-4-methylpentanoic acid

• ChemBase ID: 131804
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CC(C[C@@H](C(=O)O)N)C
• Canonical SMILES: N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
• InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methylpentanoic acid
• IUPAC Traditional name: L-leucine
• Synonyms: L-Leucine-[4,5-3H(N)]

Database IDs

• CAS Number: 21675-61-6
• PubChem SID: 162226081; 24896422
• PubChem CID: 71308474

CALCULATED PROPERTIES

• Acid pKa: 2.787709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.58655
• LogD (pH = 7.4): -1.5889318
• Log P: -1.5861572
• Molar Refractivity: 34.1709 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: -
• Hazard Class: 7
• Safety Statements: 23-24/25
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 40-60 Ci/mmol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - L5897

Physical form
Aqueous solution containing 2% ethanol