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

• ChemBase ID: 210604
• Molecular Formular: C30H25NO6
• Molecular Mass: 495.5226
• Monoisotopic Mass: 495.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H25NO6/c1-17-8-10-20(11-9-17)24-16-36-26-15-27-21(13-23(24)26)18(2)22(30(35)37-27)14-28(32)31-25(29(33)34)12-19-6-4-3-5-7-19/h3-11,13,15-16,25H,12,14H2,1-2H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: KRICIHIHWBROPF-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266514
• PubChem CID: 1793532

CALCULATED PROPERTIES

• Acid pKa: 3.5229468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0726051
• LogD (pH = 7.4): 1.673804
• Log P: 5.042209
• Molar Refractivity: 137.389 cm^3
• Polarizability: 55.15569 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds