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

• ChemBase ID: 215548
• Molecular Formular: C31H25FN2O7
• Molecular Mass: 556.5378032
• Monoisotopic Mass: 556.16457937
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C31H25FN2O7/c1-17-21-12-23-24(19-7-9-20(32)10-8-19)16-40-26(23)14-27(21)41-31(39)22(17)13-28(35)34-25(30(38)33-15-29(36)37)11-18-5-3-2-4-6-18/h2-10,12,14,16,25H,11,13,15H2,1H3,(H,33,38)(H,34,35)(H,36,37)/t25-/m0/s1
• InChIKey: SFPRNESAYCNWGV-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271458
• PubChem CID: 16406124

CALCULATED PROPERTIES

• Acid pKa: 3.8048499
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8686945
• LogD (pH = 7.4): 0.30605206
• Log P: 3.5662065
• Molar Refractivity: 145.3677 cm^3
• Polarizability: 57.94111 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds