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

• ChemBase ID: 198765
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H23NO6/c1-13(2)23(24(28)29)26-22(27)10-17-14(3)16-9-18-19(15-7-5-4-6-8-15)12-31-20(18)11-21(16)32-25(17)30/h4-9,11-13,23H,10H2,1-3H3,(H,26,27)(H,28,29)/t23-/m0/s1
• InChIKey: SKKBDNYUEIDNJX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254675
• PubChem CID: 1753453

CALCULATED PROPERTIES

• Acid pKa: 3.4755478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7447823
• LogD (pH = 7.4): 0.37741065
• Log P: 3.7599566
• Molar Refractivity: 116.7244 cm^3
• Polarizability: 47.47289 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