(2R)-3-(benzylsulfanyl)-2-({1-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidin-4-yl}formamido)propanoic acid

• ChemBase ID: 215781
• Molecular Formular: C29H32N2O7S
• Molecular Mass: 552.63858
• Monoisotopic Mass: 552.19302237
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N1CCC(C(=O)N[C@H](C(=O)O)CSCc2ccccc2)CC1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O)CSCc1ccccc1
• InChI: InChI=1S/C29H32N2O7S/c1-17-21-8-9-24(32)18(2)26(21)38-29(37)22(17)14-25(33)31-12-10-20(11-13-31)27(34)30-23(28(35)36)16-39-15-19-6-4-3-5-7-19/h3-9,20,23,32H,10-16H2,1-2H3,(H,30,34)(H,35,36)/t23-/m0/s1
• InChIKey: PBVAMKZXDRIQJG-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-({1-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidin-4-yl}formamido)propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-({1-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl}formamido)propanoic acid

Database IDs

• PubChem SID: 164271691
• PubChem CID: 16406333

CALCULATED PROPERTIES

• Acid pKa: 3.8498447
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3908396
• LogD (pH = 7.4): -0.25480786
• Log P: 3.0457451
• Molar Refractivity: 147.8102 cm^3
• Polarizability: 56.913284 Å^3
• Polar Surface Area: 133.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds