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

• ChemBase ID: 196510
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-16(2)24(28-27(31)32-15-18-9-5-4-6-10-18)26(30)34-22-14-17(3)13-21-23(22)19-11-7-8-12-20(19)25(29)33-21/h4-6,9-10,13-14,16,24H,7-8,11-12,15H2,1-3H3,(H,28,31)/t24-/m0/s1
• InChIKey: XGKLKOBSWJSKRA-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252420
• PubChem CID: 1801055

CALCULATED PROPERTIES

• Acid pKa: 13.104081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.719139
• LogD (pH = 7.4): 5.719138
• Log P: 5.719139
• Molar Refractivity: 126.2903 cm^3
• Polarizability: 49.237633 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