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

• ChemBase ID: 197411
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cc3)CCCC2
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H31NO6/c1-14(2)12-19(25-23(28)31-24(3,4)5)22(27)29-15-10-11-17-16-8-6-7-9-18(16)21(26)30-20(17)13-15/h10-11,13-14,19H,6-9,12H2,1-5H3,(H,25,28)/t19-/m0/s1
• InChIKey: ZTYAPXDYSQSRBJ-IBGZPJMESA-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}-4-methylpentanoate
• IUPAC Traditional name: 6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164253321
• PubChem CID: 1751054

CALCULATED PROPERTIES

• Log P: 4.901819
• Molar Refractivity: 115.1201 cm^3
• Polarizability: 45.26178 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.939681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.901819
• LogD (pH = 7.4): 4.901818

PROPERTIES

Product Information

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