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

• ChemBase ID: 198313
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@@H](C(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C19H19NO6/c1-8-11(4)25-15-7-16-13(5-12(8)15)9(2)14(19(24)26-16)6-17(21)20-10(3)18(22)23/h5,7,10H,6H2,1-4H3,(H,20,21)(H,22,23)/t10-/m1/s1
• InChIKey: BQAOCSASHCTOLX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254223
• PubChem CID: 11963723

CALCULATED PROPERTIES

• Acid pKa: 3.330371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21578018
• LogD (pH = 7.4): -1.4812708
• Log P: 1.9382187
• Molar Refractivity: 92.7835 cm^3
• Polarizability: 36.40534 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds