(2S,3S)-2-[(4-chlorophenyl)formamido]-3-methylpentanoic acid

• ChemBase ID: 280355
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: N(C(=O)c1ccc(cc1)Cl)[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)/t8-,11-/m0/s1
• InChIKey: LASGEJISYLOCTM-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[(4-chlorophenyl)formamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-[(4-chlorophenyl)formamido]-3-methylpentanoic acid
• Synonyms: (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid

Database IDs

• MDL Number: MFCD09863467
• PubChem SID: 180665886
• PubChem CID: 2363255

CALCULATED PROPERTIES

• Acid pKa: 3.629924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1639056
• LogD (pH = 7.4): -0.30195463
• Log P: 3.0304184
• Molar Refractivity: 69.013 cm^3
• Polarizability: 26.648363 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.334

Product Information

• Purity: 95%