(2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid

• ChemBase ID: 153451
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: CC(C)C[C@H]([C@@H](C(=O)O)O)N
• Canonical SMILES: N[C@@H]([C@@H](C(=O)O)O)CC(C)C
• InChI: InChI=1S/C7H15NO3/c1-4(2)3-5(8)6(9)7(10)11/h4-6,9H,3,8H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
• InChIKey: GZLMFCWSEKVVGO-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid
• IUPAC Traditional name: (2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid
• Synonyms: (2S,3R)-3-Amino-2-hydroxy-5-methylhexanoic acid hydrochloride

Database IDs

• CAS Number: 70853-11-1
• MDL Number: MFCD00058431
• PubChem SID: 162247590
• PubChem CID: 12879197

CALCULATED PROPERTIES

• Acid pKa: 3.678903
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2228448
• LogD (pH = 7.4): -2.2186294
• Log P: -2.2180548
• Molar Refractivity: 40.1334 cm^3
• Polarizability: 16.328009 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C7H15NO3 · HCl

DETAILS

Sigma Aldrich - A6794

Application
Novel amino acid for the preparation of amastatin and analogs.