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

• ChemBase ID: 207486
• Molecular Formular: C16H16ClNO6S
• Molecular Mass: 385.81934
• Monoisotopic Mass: 385.03868592
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)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)O)Cl
• InChI: InChI=1S/C16H16ClNO6S/c1-7-8-3-10(17)12(19)5-13(8)24-16(23)9(7)4-14(20)18-11(6-25-2)15(21)22/h3,5,11,19H,4,6H2,1-2H3,(H,18,20)(H,21,22)/t11-/m0/s1
• InChIKey: YGJKRIMDJSSHMO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263396
• PubChem CID: 6851309

CALCULATED PROPERTIES

• Acid pKa: 3.2547843
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.49929985
• LogD (pH = 7.4): -2.7999542
• Log P: 1.8021531
• Molar Refractivity: 92.9145 cm^3
• Polarizability: 36.03214 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds