6-[(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]hexanoic acid

• ChemBase ID: 215074
• Molecular Formular: C30H36N2O7S
• Molecular Mass: 568.68104
• Monoisotopic Mass: 568.2243225
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)NCCCCCC(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)NCCCCCC(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C30H36N2O7S/c1-19-22-13-14-25(38-3)20(2)28(22)39-30(37)23(19)16-26(33)32-24(18-40-17-21-10-6-4-7-11-21)29(36)31-15-9-5-8-12-27(34)35/h4,6-7,10-11,13-14,24H,5,8-9,12,15-18H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)/t24-/m0/s1
• InChIKey: ZRGXWRUMWNJEAU-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]hexanoic acid
• IUPAC Traditional name: 6-[(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanamido]hexanoic acid

Database IDs

• PubChem SID: 164270984
• PubChem CID: 16405718

CALCULATED PROPERTIES

• Acid pKa: 4.3115892
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5739431
• LogD (pH = 7.4): 0.8331163
• Log P: 3.787647
• Molar Refractivity: 153.7549 cm^3
• Polarizability: 59.53911 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds