6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 196029
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-16(2)23(27-26(30)31-15-17-8-4-3-5-9-17)25(29)32-18-12-13-20-19-10-6-7-11-21(19)24(28)33-22(20)14-18/h3-5,8-9,12-14,16,23H,6-7,10-11,15H2,1-2H3,(H,27,30)/t23-/m0/s1
• InChIKey: UBBRPPDJWFTXEH-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164251939
• PubChem CID: 1799909

CALCULATED PROPERTIES

• Acid pKa: 12.845171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2057176
• LogD (pH = 7.4): 5.205716
• Log P: 5.2057176
• Molar Refractivity: 121.2491 cm^3
• Polarizability: 47.473183 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