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

• ChemBase ID: 201386
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCCC(=O)O)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C20H21NO6/c1-10-12(3)26-16-9-17-15(8-14(10)16)11(2)13(20(25)27-17)4-5-18(22)21-7-6-19(23)24/h8-9H,4-7H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: ZDAUBNBVRMFRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257296
• PubChem CID: 1759740

CALCULATED PROPERTIES

• Acid pKa: 3.7980103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34689742
• LogD (pH = 7.4): -1.2122692
• Log P: 2.051036
• Molar Refractivity: 97.59 cm^3
• Polarizability: 38.23989 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