3-(3,4-dimethoxyphenyl)-3-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 217907
• Molecular Formular: C27H27NO8
• Molecular Mass: 493.50518
• Monoisotopic Mass: 493.17366683
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H27NO8/c1-14-13-35-22-12-23-19(10-18(14)22)15(2)17(27(32)36-23)6-8-25(29)28-20(11-26(30)31)16-5-7-21(33-3)24(9-16)34-4/h5,7,9-10,12-13,20H,6,8,11H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: SBLGISJXKAVCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164273817
• PubChem CID: 16407896

CALCULATED PROPERTIES

• Acid pKa: 3.7589173
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.57847
• LogD (pH = 7.4): 0.039594926
• Log P: 3.320372
• Molar Refractivity: 129.6495 cm^3
• Polarizability: 51.10508 Å^3
• Polar Surface Area: 124.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds