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

• ChemBase ID: 211174
• Molecular Formular: C30H25NO7
• Molecular Mass: 511.522
• Monoisotopic Mass: 511.16310215
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)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)C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C30H25NO7/c1-16-3-7-19(8-4-16)24-15-37-26-14-27-21(12-23(24)26)17(2)22(30(36)38-27)13-28(33)31-25(29(34)35)11-18-5-9-20(32)10-6-18/h3-10,12,14-15,25,32H,11,13H2,1-2H3,(H,31,33)(H,34,35)/t25-/m0/s1
• InChIKey: WBDBTPLXVVBTBO-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267084
• PubChem CID: 16403707

CALCULATED PROPERTIES

• Molar Refractivity: 139.3699 cm^3
• Polarizability: 55.750526 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 3.3437784
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5973675
• LogD (pH = 7.4): 1.31881
• Log P: 4.7386436

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds