(2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 206542
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C18H21NO6S/c1-9-11-5-6-14(24-3)10(2)16(11)25-18(23)12(9)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: VJWRXXXAAVYABE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262452
• PubChem CID: 1775907

CALCULATED PROPERTIES

• Acid pKa: 3.376108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2529801
• LogD (pH = 7.4): -1.5514083
• Log P: 1.8574239
• Molar Refractivity: 97.6332 cm^3
• Polarizability: 37.73232 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