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

• ChemBase ID: 211905
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)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)occ1c1ccc(cc1)C)C
• InChI: InChI=1S/C27H27NO6/c1-14(2)9-22(26(30)31)28-25(29)11-19-16(4)18-10-20-21(17-7-5-15(3)6-8-17)13-33-23(20)12-24(18)34-27(19)32/h5-8,10,12-14,22H,9,11H2,1-4H3,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: YOZCLJKRYHNMFP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267815
• PubChem CID: 16404143

CALCULATED PROPERTIES

• Acid pKa: 3.5493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6957603
• LogD (pH = 7.4): 1.2799246
• Log P: 4.6399927
• Molar Refractivity: 126.4436 cm^3
• Polarizability: 51.07904 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