(2S)-2-(1-benzothiophen-2-ylformamido)-4-methylpentanoic acid

• ChemBase ID: 280326
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: c1(sc2c(c1)cccc2)C(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C15H17NO3S/c1-9(2)7-11(15(18)19)16-14(17)13-8-10-5-3-4-6-12(10)20-13/h3-6,8-9,11H,7H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
• InChIKey: PLZMSWMCRNQSIV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1-benzothiophen-2-ylformamido)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(1-benzothiophen-2-ylformamido)-4-methylpentanoic acid
• Synonyms: (2S)-2-[(1-benzothien-2-ylcarbonyl)amino]-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD09802219
• PubChem SID: 180665857
• PubChem CID: 25324072

CALCULATED PROPERTIES

• Acid pKa: 4.3821487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2088063
• LogD (pH = 7.4): 0.45518467
• Log P: 3.356884
• Molar Refractivity: 77.4094 cm^3
• Polarizability: 30.907215 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.642

Product Information

• Purity: 95%