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

• ChemBase ID: 203971
• Molecular Formular: C16H17NO6S
• Molecular Mass: 351.37428
• Monoisotopic Mass: 351.07765827
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H17NO6S/c1-9-5-15(19)23-13-6-10(3-4-11(9)13)22-7-14(18)17-12(8-24-2)16(20)21/h3-6,12H,7-8H2,1-2H3,(H,17,18)(H,20,21)/t12-/m0/s1
• InChIKey: XFRBJSWBNHCTAA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259881
• PubChem CID: 1767389

CALCULATED PROPERTIES

• Acid pKa: 3.2327862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.94433004
• LogD (pH = 7.4): -2.137388
• Log P: 1.3021084
• Molar Refractivity: 88.0531 cm^3
• Polarizability: 34.14623 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