(2R)-2-[2-(2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)acetamido]-2-phenylacetic acid

• ChemBase ID: 215729
• Molecular Formular: C32H26FN3O8
• Molecular Mass: 599.5625432
• Monoisotopic Mass: 599.17039303
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NCC(=O)NCC(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C32H26FN3O8/c1-17-21-11-23-24(18-7-9-20(33)10-8-18)16-43-25(23)13-26(21)44-32(42)22(17)12-27(37)34-14-28(38)35-15-29(39)36-30(31(40)41)19-5-3-2-4-6-19/h2-11,13,16,30H,12,14-15H2,1H3,(H,34,37)(H,35,38)(H,36,39)(H,40,41)/t30-/m1/s1
• InChIKey: BEKUYSXAYPATQD-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[2-(2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetamido)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164271639
• PubChem CID: 16406288

CALCULATED PROPERTIES

• Acid pKa: 3.676235
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.35049748
• LogD (pH = 7.4): -1.1426406
• Log P: 2.172262
• Molar Refractivity: 153.4162 cm^3
• Polarizability: 61.01888 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds