(2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanamido}propanoic acid

• ChemBase ID: 215252
• Molecular Formular: C30H36N2O7S
• Molecular Mass: 568.68104
• Monoisotopic Mass: 568.2243225
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC(C(=O)N[C@H](C(=O)O)CSCc1ccccc1)CCCC
• Canonical SMILES: CCCCC(C(=O)N[C@H](C(=O)O)CSCc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C30H36N2O7S/c1-5-6-12-23(28(34)32-24(29(35)36)17-40-16-20-10-8-7-9-11-20)31-26(33)15-22-18(2)21-13-14-25(38-4)19(3)27(21)39-30(22)37/h7-11,13-14,23-24H,5-6,12,15-17H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t23?,24-/m0/s1
• InChIKey: FUISUGLESZWKCX-CGAIIQECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]hexanamido}propanoic acid

Database IDs

• PubChem SID: 164271162
• PubChem CID: 16405866

CALCULATED PROPERTIES

• Acid pKa: 3.9799776
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.8245451
• LogD (pH = 7.4): 1.1828133
• Log P: 4.3532596
• Molar Refractivity: 153.3184 cm^3
• Polarizability: 59.539124 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds