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

• ChemBase ID: 207787
• Molecular Formular: C30H25NO6
• Molecular Mass: 495.5226
• Monoisotopic Mass: 495.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H25NO6/c1-17-21-14-23-26(36-18(2)28(23)20-11-7-4-8-12-20)16-25(21)37-30(35)22(17)15-27(32)31-24(29(33)34)13-19-9-5-3-6-10-19/h3-12,14,16,24H,13,15H2,1-2H3,(H,31,32)(H,33,34)/t24-/m0/s1
• InChIKey: XUIOYNUCBBVLOI-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263697
• PubChem CID: 1780864

CALCULATED PROPERTIES

• Acid pKa: 3.5258775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.761565
• LogD (pH = 7.4): 1.360854
• Log P: 4.728349
• Molar Refractivity: 137.4975 cm^3
• Polarizability: 55.15493 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds