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

• ChemBase ID: 199538
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C24H21NO6/c1-13-12-30-20-11-21-17(9-16(13)20)14(2)18(24(29)31-21)10-22(26)25-19(23(27)28)8-15-6-4-3-5-7-15/h3-7,9,11-12,19H,8,10H2,1-2H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: UFDYUBOQAXBFMA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255448
• PubChem CID: 1803836

CALCULATED PROPERTIES

• Acid pKa: 3.52686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4291453
• LogD (pH = 7.4): 0.027794799
• Log P: 3.3949838
• Molar Refractivity: 112.2528 cm^3
• Polarizability: 44.205593 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds