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

• ChemBase ID: 196917
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)cc3)CCCC2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1)Cc1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-27(2,3)34-26(31)28-22(15-17-9-5-4-6-10-17)25(30)32-18-13-14-20-19-11-7-8-12-21(19)24(29)33-23(20)16-18/h4-6,9-10,13-14,16,22H,7-8,11-12,15H2,1-3H3,(H,28,31)/t22-/m0/s1
• InChIKey: AWMFSXRTXVQMBV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252827
• PubChem CID: 1749911

CALCULATED PROPERTIES

• Acid pKa: 12.90235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.304035
• LogD (pH = 7.4): 5.304034
• Log P: 5.304035
• Molar Refractivity: 126.0655 cm^3
• Polarizability: 49.315033 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