2-{2-[(2R)-3-(benzylsulfanyl)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}acetic acid

• ChemBase ID: 215282
• Molecular Formular: C28H31N3O9S
• Molecular Mass: 585.62544
• Monoisotopic Mass: 585.17810059
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C28H31N3O9S/c1-16-18-9-10-21(38-2)26(39-3)25(18)40-28(37)19(16)11-22(32)31-20(15-41-14-17-7-5-4-6-8-17)27(36)30-12-23(33)29-13-24(34)35/h4-10,20H,11-15H2,1-3H3,(H,29,33)(H,30,36)(H,31,32)(H,34,35)/t20-/m0/s1
• InChIKey: JLKPIPNAPCJPKL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2R)-3-(benzylsulfanyl)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(2R)-3-(benzylsulfanyl)-2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164271192
• PubChem CID: 16405892

CALCULATED PROPERTIES

• Acid pKa: 3.6274562
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.2724053
• LogD (pH = 7.4): -2.736816
• Log P: 0.5964599
• Molar Refractivity: 149.324 cm^3
• Polarizability: 57.92102 Å^3
• Polar Surface Area: 169.36 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds