(3S)-3-(methoxycarbonyl)-4-methylpentanoic acid

• ChemBase ID: 53045
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)([C@@H](CC(=O)O)C(C)C)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)CC(=O)O
• InChI: InChI=1S/C8H14O4/c1-5(2)6(4-7(9)10)8(11)12-3/h5-6H,4H2,1-3H3,(H,9,10)/t6-/m0/s1
• InChIKey: VHOGSWBAPDPWTG-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(methoxycarbonyl)-4-methylpentanoic acid
• IUPAC Traditional name: (3S)-3-(methoxycarbonyl)-4-methylpentanoic acid
• Synonyms: (S)-2-Isopropylsuccinic acid 1-methyl ester

Database IDs

• CAS Number: 208113-95-5
• MDL Number: MFCD01091031
• PubChem SID: 162057808
• PubChem CID: 2734514

CALCULATED PROPERTIES

• Acid pKa: 4.440311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.072527096
• LogD (pH = 7.4): -1.8346192
• Log P: 1.0219852
• Molar Refractivity: 42.0302 cm^3
• Polarizability: 16.831173 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%