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

• ChemBase ID: 224406
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H23NO6/c1-14-13-31-21-12-22-18(10-17(14)21)15(2)19(24(28)32-22)11-23(27)26-20(25(29)30-3)9-16-7-5-4-6-8-16/h4-8,10,12-13,20H,9,11H2,1-3H3,(H,26,27)/t20-/m0/s1
• InChIKey: BQGYNZINSLANGQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280316
• PubChem CID: 51052359

CALCULATED PROPERTIES

• Acid pKa: 11.983059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5408776
• LogD (pH = 7.4): 3.5408678
• Log P: 3.5408778
• Molar Refractivity: 117.0219 cm^3
• Polarizability: 46.29661 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds