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

• ChemBase ID: 204343
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H23NO6/c1-13-17(9-10-22(27)26-14(2)24(28)29)25(30)32-20-12-21-19(11-18(13)20)23(15(3)31-21)16-7-5-4-6-8-16/h4-8,11-12,14H,9-10H2,1-3H3,(H,26,27)(H,28,29)/t14-/m0/s1
• InChIKey: YDIVDHURCZICIL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260253
• PubChem CID: 6851243

CALCULATED PROPERTIES

• Acid pKa: 3.3535326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3846262
• LogD (pH = 7.4): 0.10238563
• Log P: 3.5165913
• Molar Refractivity: 117.4795 cm^3
• Polarizability: 47.39329 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