4-[(2R)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]butanoic acid

• ChemBase ID: 214790
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@@H](C(=O)NCCCC(=O)O)C
• Canonical SMILES: O=C(N[C@@H](C(=O)NCCCC(=O)O)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C28H28N2O7/c1-16-19(10-11-25(31)30-17(2)27(34)29-12-6-9-26(32)33)28(35)37-24-14-23-21(13-20(16)24)22(15-36-23)18-7-4-3-5-8-18/h3-5,7-8,13-15,17H,6,9-12H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t17-/m1/s1
• InChIKey: QBXSJCAHMMQDFS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)propanamido]butanoic acid

Database IDs

• PubChem SID: 164270700
• PubChem CID: 16405467

CALCULATED PROPERTIES

• Acid pKa: 4.1789446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3987848
• LogD (pH = 7.4): -0.310257
• Log P: 2.7374208
• Molar Refractivity: 134.5877 cm^3
• Polarizability: 54.209026 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds