4-{[1-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidin-3-yl]formamido}butanoic acid

• ChemBase ID: 219622
• Molecular Formular: C26H30N2O7
• Molecular Mass: 482.5256
• Monoisotopic Mass: 482.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CC(C(=O)NCCCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCCNC(=O)C1CCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H30N2O7/c1-15-14-34-21-12-22-20(11-19(15)21)16(2)18(26(33)35-22)7-8-23(29)28-10-4-5-17(13-28)25(32)27-9-3-6-24(30)31/h11-12,14,17H,3-10,13H2,1-2H3,(H,27,32)(H,30,31)
• InChIKey: RYUTYCMQUHUTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidin-3-yl]formamido}butanoic acid
• IUPAC Traditional name: 4-{[1-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidin-3-yl]formamido}butanoic acid

Database IDs

• PubChem SID: 164275532
• PubChem CID: 16409517

CALCULATED PROPERTIES

• Acid pKa: 4.374154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.85404885
• LogD (pH = 7.4): -0.89825416
• Log P: 2.0095634
• Molar Refractivity: 127.0388 cm^3
• Polarizability: 49.86126 Å^3
• Polar Surface Area: 126.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds