(2S)-4-methyl-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase ID: 204844
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CC(C)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C28H29NO6/c1-14(2)11-22(27(31)32)29-23(30)13-20-15(3)19-12-21-24(18-9-7-6-8-10-18)17(5)34-26(21)16(4)25(19)35-28(20)33/h6-10,12,14,22H,11,13H2,1-5H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: UWIMGWVOJPYTOY-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164260754
• PubChem CID: 1770575

CALCULATED PROPERTIES

• Acid pKa: 3.5658379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9112554
• LogD (pH = 7.4): 1.4848957
• Log P: 4.8395543
• Molar Refractivity: 131.5933 cm^3
• Polarizability: 52.843792 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