(2S)-2-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-4-methylpentanoic acid

• ChemBase ID: 207040
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CC(C)C)C)c2)C)c1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C28H29NO6/c1-15(2)12-22(27(31)32)29-25(30)11-10-19-16(3)20-13-21-24(14-23(20)35-28(19)33)34-17(4)26(21)18-8-6-5-7-9-18/h5-9,13-15,22H,10-12H2,1-4H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: XTPLJUOPFFSPBY-QFIPXVFZSA-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)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164262950
• PubChem CID: 1777854

CALCULATED PROPERTIES

• Acid pKa: 3.5869827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8627577
• LogD (pH = 7.4): 1.4231529
• Log P: 4.7707014
• Molar Refractivity: 131.1531 cm^3
• Polarizability: 52.9213 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds