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

• ChemBase ID: 197255
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)CCCC3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-16(2)23(28-27(31)32-15-18-9-5-4-6-10-18)26(30)33-22-14-13-20-19-11-7-8-12-21(19)25(29)34-24(20)17(22)3/h4-6,9-10,13-14,16,23H,7-8,11-12,15H2,1-3H3,(H,28,31)/t23-/m0/s1
• InChIKey: YAGVTFSNGIBHHF-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253165
• PubChem CID: 1750731

CALCULATED PROPERTIES

• Acid pKa: 12.923879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.719139
• LogD (pH = 7.4): 5.7191377
• Log P: 5.719139
• Molar Refractivity: 126.2903 cm^3
• Polarizability: 49.237564 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