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

• ChemBase ID: 196869
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C22H27NO6/c1-12-10-16(27-19(24)13(2)23-21(26)29-22(3,4)5)18-14-8-6-7-9-15(14)20(25)28-17(18)11-12/h10-11,13H,6-9H2,1-5H3,(H,23,26)/t13-/m0/s1
• InChIKey: DRKHXNIZYUWDJD-ZDUSSCGKSA-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}propanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164252779
• PubChem CID: 5571423

CALCULATED PROPERTIES

• Acid pKa: 13.09386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1611304
• LogD (pH = 7.4): 4.1611295
• Log P: 4.1611304
• Molar Refractivity: 106.4877 cm^3
• Polarizability: 41.518528 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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