(2S)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 207564
• Molecular Formular: C18H20ClNO6S
• Molecular Mass: 413.8725
• Monoisotopic Mass: 413.06998605
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C18H20ClNO6S/c1-9-10-6-12(19)15(25-2)8-14(10)26-18(24)11(9)7-16(21)20-13(17(22)23)4-5-27-3/h6,8,13H,4-5,7H2,1-3H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: UNKAYAGYSDCWEN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164263474
• PubChem CID: 1780108

CALCULATED PROPERTIES

• Acid pKa: 3.3401344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.019209098
• LogD (pH = 7.4): -1.2533717
• Log P: 2.1639144
• Molar Refractivity: 102.1082 cm^3
• Polarizability: 39.747463 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds