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

• ChemBase ID: 193191
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc2)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H21NO6S/c1-10-11(2)18(23)25-15-8-12(4-5-13(10)15)24-9-16(20)19-14(17(21)22)6-7-26-3/h4-5,8,14H,6-7,9H2,1-3H3,(H,19,20)(H,21,22)/t14-/m0/s1
• InChIKey: NRHSTHGOMJEUTF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249101
• PubChem CID: 1792819

CALCULATED PROPERTIES

• Acid pKa: 3.332262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23867008
• LogD (pH = 7.4): -1.5055404
• Log P: 1.9135262
• Molar Refractivity: 97.1216 cm^3
• Polarizability: 37.80303 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds