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

• ChemBase ID: 207544
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC)CC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2CC
• InChI: InChI=1S/C17H19NO6S/c1-3-10-6-16(20)24-14-7-11(4-5-12(10)14)23-8-15(19)18-13(9-25-2)17(21)22/h4-7,13H,3,8-9H2,1-2H3,(H,18,19)(H,21,22)/t13-/m0/s1
• InChIKey: SCTXEXPDRVPZRO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263454
• PubChem CID: 1780062

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.231423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.50104636
• LogD (pH = 7.4): -1.6930746
• Log P: 1.7466772
• Molar Refractivity: 92.6541 cm^3
• Polarizability: 35.97418 Å^3
• Polar Surface Area: 101.93 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds