(2S)-2-[(2R)-3-(benzylsulfanyl)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]-3-methylbutanoic acid

• ChemBase ID: 215486
• Molecular Formular: C27H29ClN2O7S
• Molecular Mass: 561.04636
• Monoisotopic Mass: 560.13839996
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CSCc1ccccc1
• InChI: InChI=1S/C27H29ClN2O7S/c1-14(2)24(26(34)35)30-25(33)20(13-38-12-16-7-5-4-6-8-16)29-23(32)10-18-15(3)17-9-19(28)21(31)11-22(17)37-27(18)36/h4-9,11,14,20,24,31H,10,12-13H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t20-,24-/m0/s1
• InChIKey: TXLGQPKGHNEHOT-RDPSFJRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-3-(benzylsulfanyl)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2R)-3-(benzylsulfanyl)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]propanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164271396
• PubChem CID: 16406067

CALCULATED PROPERTIES

• Acid pKa: 3.763557
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9616884
• LogD (pH = 7.4): -0.6711603
• Log P: 3.7738245
• Molar Refractivity: 143.8693 cm^3
• Polarizability: 55.962234 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds