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

• ChemBase ID: 214953
• Molecular Formular: C28H31N3O8S
• Molecular Mass: 569.62604
• Monoisotopic Mass: 569.18318597
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C28H31N3O8S/c1-16-19-9-10-22(38-3)17(2)26(19)39-28(37)20(16)11-23(32)29-12-24(33)30-13-25(34)31-21(27(35)36)15-40-14-18-7-5-4-6-8-18/h4-10,21H,11-15H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t21-/m0/s1
• InChIKey: AASPQGWRDFXVJC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270863
• PubChem CID: 16405614

CALCULATED PROPERTIES

• Acid pKa: 3.833154
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.40262884
• LogD (pH = 7.4): -1.9792997
• Log P: 1.2675526
• Molar Refractivity: 147.902 cm^3
• Polarizability: 57.130486 Å^3
• Polar Surface Area: 160.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds