(2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid

• ChemBase ID: 2687
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: CC(C)[C@H](O)[C@H](N)C(=O)O
• Canonical SMILES: CC([C@@H]([C@@H](C(=O)O)N)O)C
• InChI: InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1
• InChIKey: ZAYJDMWJYCTABM-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid
• IUPAC Traditional name: @β-hydroxyleucine; β-hydroxyleucine
• Synonyms: Beta-Hydroxyleucine; (2S,3S)-2-Amino-3-hydroxy-4-methylpentanoic acid

Database IDs

• CAS Number: 10148-70-6
• MDL Number: MFCD09842579
• PubChem SID: 46505899; 160966136
• PubChem CID: 6994741

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.440832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5825717
• LogD (pH = 7.4): -2.5926387
• Log P: -2.5826461
• Molar Refractivity: 35.4554 cm^3
• Polarizability: 14.5027485 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.46
• LOG S: 0.17
• Solubility (Water): 2.17e+02 g/l

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB02978

Drug information: experimental