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

• ChemBase ID: 205629
• Molecular Formular: C17H18ClNO6S
• Molecular Mass: 399.84592
• Monoisotopic Mass: 399.05433598
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCSC)c(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C17H18ClNO6S/c1-8-9-5-11(18)13(20)7-14(9)25-17(24)10(8)6-15(21)19-12(16(22)23)3-4-26-2/h5,7,12,20H,3-4,6H2,1-2H3,(H,19,21)(H,22,23)/t12-/m0/s1
• InChIKey: OSJHHSKQCXCING-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261539
• PubChem CID: 6851276

CALCULATED PROPERTIES

• Acid pKa: 3.3441966
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19848508
• LogD (pH = 7.4): -2.5651104
• Log P: 2.0180204
• Molar Refractivity: 97.6259 cm^3
• Polarizability: 37.854385 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds