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

• ChemBase ID: 195546
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCCC3
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C(C)C
• InChI: InChI=1S/C24H31NO6/c1-13(2)19(25-23(28)31-24(4,5)6)22(27)29-18-12-11-16-15-9-7-8-10-17(15)21(26)30-20(16)14(18)3/h11-13,19H,7-10H2,1-6H3,(H,25,28)/t19-/m0/s1
• InChIKey: KDUGHYRHQKJOGP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251456
• PubChem CID: 1749176

CALCULATED PROPERTIES

• Acid pKa: 12.9544115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0486255
• LogD (pH = 7.4): 5.0486245
• Log P: 5.0486255
• Molar Refractivity: 115.4833 cm^3
• Polarizability: 45.18868 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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