4-amino-3-hydroxy-6-methylheptanoic acid

• ChemBase ID: 104630
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: CC(C)CC(N)C(O)CC(=O)O
• Canonical SMILES: CC(CC(C(CC(=O)O)O)N)C
• InChI: InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)
• InChIKey: DFVFTMTWCUHJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydroxy-6-methylheptanoic acid
• IUPAC Traditional name: 4-amino-3-hydroxy-6-methylheptanoic acid
• Synonyms: [3S,4S]-4-Amino-3-hydroxy-6-methylheptanoic acid; STATINE

Database IDs

• CAS Number: 49642-07-1
• PubChem SID: 162091708
• PubChem CID: 3387569

CALCULATED PROPERTIES

• Acid pKa: 4.4851804
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1653883
• LogD (pH = 7.4): -2.1341422
• Log P: -2.1339965
• Molar Refractivity: 44.7577 cm^3
• Polarizability: 18.1569 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156652

([3S,4S]-4-Amino-3-hydroxy-6-methylheptanoic acid)