6-[(2R)-3-(benzylsulfanyl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]hexanoic acid

• ChemBase ID: 215187
• Molecular Formular: C30H36N2O7S
• Molecular Mass: 568.68104
• Monoisotopic Mass: 568.2243225
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)NCCCCCC(=O)O)CSCc1ccccc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)NCCCCCC(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C30H36N2O7S/c1-19-14-24(38-3)28-20(2)22(30(37)39-25(28)15-19)16-26(33)32-23(18-40-17-21-10-6-4-7-11-21)29(36)31-13-9-5-8-12-27(34)35/h4,6-7,10-11,14-15,23H,5,8-9,12-13,16-18H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)/t23-/m0/s1
• InChIKey: KUBYPGKVDSGDLR-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R)-3-(benzylsulfanyl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]hexanoic acid
• IUPAC Traditional name: 6-[(2R)-3-(benzylsulfanyl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanamido]hexanoic acid

Database IDs

• PubChem SID: 164271097
• PubChem CID: 16405810

CALCULATED PROPERTIES

• Acid pKa: 4.3115892
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5739434
• LogD (pH = 7.4): 0.83311725
• Log P: 3.787647
• Molar Refractivity: 153.7549 cm^3
• Polarizability: 59.53919 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