(2R)-2-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 207738
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CSC)C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C17H19NO6S/c1-9-4-12(16-10(2)6-15(20)24-13(16)5-9)23-7-14(19)18-11(8-25-3)17(21)22/h4-6,11H,7-8H2,1-3H3,(H,18,19)(H,21,22)/t11-/m0/s1
• InChIKey: IETBELBVWLBLCY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164263648
• PubChem CID: 1780757

CALCULATED PROPERTIES

• Acid pKa: 3.159936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49930596
• LogD (pH = 7.4): -1.6367
• Log P: 1.8155298
• Molar Refractivity: 93.0943 cm^3
• Polarizability: 35.90293 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