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

• ChemBase ID: 200335
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H23NO6/c1-13-12-31-22-15(3)23-18(10-17(13)22)14(2)19(25(30)32-23)11-21(27)26-20(24(28)29)9-16-7-5-4-6-8-16/h4-8,10,12,20H,9,11H2,1-3H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: DQIWYYPJKGGUIL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256245
• PubChem CID: 1757608

CALCULATED PROPERTIES

• Acid pKa: 3.5390038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9542571
• LogD (pH = 7.4): 0.5450385
• Log P: 3.908405
• Molar Refractivity: 117.294 cm^3
• Polarizability: 45.96977 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