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

• ChemBase ID: 200286
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H23NO6/c1-14-13-31-21-12-22-19(11-18(14)21)15(2)17(25(30)32-22)8-9-23(27)26-20(24(28)29)10-16-6-4-3-5-7-16/h3-7,11-13,20H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: ZDAUMQYOSVJGGO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256196
• PubChem CID: 1757482

CALCULATED PROPERTIES

• Acid pKa: 3.557718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9034142
• LogD (pH = 7.4): 0.4822155
• Log P: 3.8395524
• Molar Refractivity: 116.8538 cm^3
• Polarizability: 46.044678 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds