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

• ChemBase ID: 206654
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C27H27NO6/c1-14(2)10-21(26(30)31)28-24(29)12-19-15(3)18-11-20-23(13-22(18)34-27(19)32)33-16(4)25(20)17-8-6-5-7-9-17/h5-9,11,13-14,21H,10,12H2,1-4H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: RBNZAJLTRMBCKF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262564
• PubChem CID: 1776250

CALCULATED PROPERTIES

• Acid pKa: 3.552586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3850653
• LogD (pH = 7.4): 0.9671284
• Log P: 4.326133
• Molar Refractivity: 126.5521 cm^3
• Polarizability: 51.07829 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