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

• ChemBase ID: 207450
• Molecular Formular: C29H22FNO7
• Molecular Mass: 515.4858832
• Monoisotopic Mass: 515.13803027
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C29H22FNO7/c1-15-20-11-22-23(17-4-6-18(30)7-5-17)14-37-25(22)13-26(20)38-29(36)21(15)12-27(33)31-24(28(34)35)10-16-2-8-19(32)9-3-16/h2-9,11,13-14,24,32H,10,12H2,1H3,(H,31,33)(H,34,35)/t24-/m0/s1
• InChIKey: LDIUZAWBGGMIGB-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263360
• PubChem CID: 1779775

CALCULATED PROPERTIES

• Acid pKa: 3.343778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2266476
• LogD (pH = 7.4): 0.9480905
• Log P: 4.367924
• Molar Refractivity: 134.5451 cm^3
• Polarizability: 53.64925 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds