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

• ChemBase ID: 198231
• 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)NCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C19H19NO6/c1-9-11(3)25-15-8-16-13(6-12(9)15)10(2)14(19(24)26-16)7-17(21)20-5-4-18(22)23/h6,8H,4-5,7H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: YPRMIKSZAPUUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254141
• PubChem CID: 1752738

CALCULATED PROPERTIES

• Acid pKa: 3.714018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17879821
• LogD (pH = 7.4): -1.693305
• Log P: 1.6064672
• Molar Refractivity: 92.989 cm^3
• Polarizability: 36.40534 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds