(2R)-3-(methylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 207193
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC)C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H21NO6S/c1-9-10(2)18(23)25-16-11(3)14(6-5-12(9)16)24-7-15(20)19-13(8-26-4)17(21)22/h5-6,13H,7-8H2,1-4H3,(H,19,20)(H,21,22)/t13-/m0/s1
• InChIKey: ZLKKHMKSMWDAMQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(methylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(methylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164263103
• PubChem CID: 1778333

CALCULATED PROPERTIES

• Acid pKa: 3.361992
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08720744
• LogD (pH = 7.4): -1.201135
• Log P: 2.2110803
• Molar Refractivity: 97.4514 cm^3
• Polarizability: 37.731907 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