(2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid

• ChemBase ID: 205620
• Molecular Formular: C24H20ClNO6
• Molecular Mass: 453.8717
• Monoisotopic Mass: 453.09791505
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)N[C@H](C(=O)O)C
• InChI: InChI=1S/C24H20ClNO6/c1-11-16-8-18-19(14-4-6-15(25)7-5-14)10-31-21(18)12(2)22(16)32-24(30)17(11)9-20(27)26-13(3)23(28)29/h4-8,10,13H,9H2,1-3H3,(H,26,27)(H,28,29)/t13-/m0/s1
• InChIKey: BDYGEDWPWTXLIW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}propanoic acid

Database IDs

• PubChem SID: 164261530
• PubChem CID: 6851275

CALCULATED PROPERTIES

• Acid pKa: 3.3369641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8422048
• LogD (pH = 7.4): 0.57192177
• Log P: 3.9899275
• Molar Refractivity: 117.5748 cm^3
• Polarizability: 47.425476 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds