4-[(2R)-3-(benzylsulfanyl)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]butanoic acid

• ChemBase ID: 215143
• Molecular Formular: C28H32N2O8S
• Molecular Mass: 556.62728
• Monoisotopic Mass: 556.18793699
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)NCCCC(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)NCCCC(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C28H32N2O8S/c1-17-19-12-23(36-2)24(37-3)14-22(19)38-28(35)20(17)13-25(31)30-21(27(34)29-11-7-10-26(32)33)16-39-15-18-8-5-4-6-9-18/h4-6,8-9,12,14,21H,7,10-11,13,15-16H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t21-/m0/s1
• InChIKey: ITEBTKNFUQBRHD-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-3-(benzylsulfanyl)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-3-(benzylsulfanyl)-2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanamido]butanoic acid

Database IDs

• PubChem SID: 164271053
• PubChem CID: 16405776

CALCULATED PROPERTIES

• Acid pKa: 4.01844
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.7356305
• LogD (pH = 7.4): -0.92098993
• Log P: 2.2274172
• Molar Refractivity: 145.9749 cm^3
• Polarizability: 56.64637 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds