(2R)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 205791
• Molecular Formular: C19H19NO6S
• Molecular Mass: 389.42226
• Monoisotopic Mass: 389.09330833
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H19NO6S/c1-9-7-25-15-6-16-12(4-11(9)15)10(2)13(19(24)26-16)5-17(21)20-14(8-27-3)18(22)23/h4,6-7,14H,5,8H2,1-3H3,(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: FIKUITCVMVMMMP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164261701
• PubChem CID: 1774917

CALCULATED PROPERTIES

• Acid pKa: 3.3854287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.072715506
• LogD (pH = 7.4): -1.232335
• Log P: 2.1742187
• Molar Refractivity: 100.0111 cm^3
• Polarizability: 39.546967 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds