3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 196309
• Molecular Formular: C25H33NO6
• Molecular Mass: 443.53262
• Monoisotopic Mass: 443.23078778
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H33NO6/c1-14(2)11-18(26-24(29)32-25(4,5)6)23(28)31-20-13-15(3)12-19-21(20)16-9-7-8-10-17(16)22(27)30-19/h12-14,18H,7-11H2,1-6H3,(H,26,29)/t18-/m0/s1
• InChIKey: ZOLCSTLPKCEHCB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164252219
• PubChem CID: 1800549

CALCULATED PROPERTIES

• Acid pKa: 13.209388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4152403
• LogD (pH = 7.4): 5.41524
• Log P: 5.4152403
• Molar Refractivity: 120.1613 cm^3
• Polarizability: 47.025066 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds