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

• ChemBase ID: 1513
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CC[C@@H](C)[C@H](N)C(=O)O
• Canonical SMILES: CC[C@H]([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-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-methylpentanoic acid
• IUPAC Traditional name: allo-isoleucine
• Synonyms: (2S,3R)-2-Amino-3-methylpentanoic acid; L-Alloisoleucine; L-allo-Isoleucine; Allo-Isoleucine; L-allo-2-Amino-3-methylpentanoic acid; L-allo-ISOLEUCINE; (2S,3R)-2-Amino-3-methylpentanoic acid

Database IDs

• CAS Number: 1509-34-8
• EC Number: 216-142-3
• MDL Number: MFCD00066446
• Beilstein Number: 1721791
• PubChem SID: 46504618; 24896143; 160964971; 24845867
• PubChem CID: 99288

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -1.73
• LOG S: -0.06
• Solubility (Water): 1.14e+02 g/l

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +37±2°, c = 5% in 6 M HCl

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BA2933000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 95+%
• Grade: puriss.
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C6H13NO2

DETAILS

MP Biomedicals - 02155096

(L-allo-2-Amino-3-methylpentanoic acid) Crystalline

DrugBank - DB01739

Drug information: experimental