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

• ChemBase ID: 205842
• Molecular Formular: C17H18ClNO6S
• Molecular Mass: 399.84592
• Monoisotopic Mass: 399.05433598
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C17H18ClNO6S/c1-8-9-4-11(18)14(24-2)6-13(9)25-17(23)10(8)5-15(20)19-12(7-26-3)16(21)22/h4,6,12H,5,7H2,1-3H3,(H,19,20)(H,21,22)/t12-/m0/s1
• InChIKey: JKTGPLWTWVERMA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261752
• PubChem CID: 1775079

CALCULATED PROPERTIES

• Acid pKa: 3.250434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28173918
• LogD (pH = 7.4): -1.488092
• Log P: 1.9480472
• Molar Refractivity: 97.3968 cm^3
• Polarizability: 37.923115 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds