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

• ChemBase ID: 202416
• Molecular Formular: C16H17NO6S
• Molecular Mass: 351.37428
• Monoisotopic Mass: 351.07765827
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H17NO6S/c1-8-10-4-3-9(18)5-13(10)23-16(22)11(8)6-14(19)17-12(7-24-2)15(20)21/h3-5,12,18H,6-7H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1
• InChIKey: FWTHXKRKYNHQHH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258326
• PubChem CID: 6851221

CALCULATED PROPERTIES

• Acid pKa: 3.3528872
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9367589
• LogD (pH = 7.4): -2.3703134
• Log P: 1.1981084
• Molar Refractivity: 88.1097 cm^3
• Polarizability: 34.078316 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