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

• ChemBase ID: 195025
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCSC)CC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2CC
• InChI: InChI=1S/C18H21NO6S/c1-3-11-8-17(21)25-15-9-12(4-5-13(11)15)24-10-16(20)19-14(18(22)23)6-7-26-2/h4-5,8-9,14H,3,6-7,10H2,1-2H3,(H,19,20)(H,22,23)/t14-/m0/s1
• InChIKey: YBSARXSZNCWBJV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250935
• PubChem CID: 1798628

CALCULATED PROPERTIES

• Acid pKa: 3.3332953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18866847
• LogD (pH = 7.4): -1.45629
• Log P: 1.9625443
• Molar Refractivity: 97.3655 cm^3
• Polarizability: 37.803143 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds