6-oxo-6H-benzo[c]chromen-3-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 196247
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H27NO6/c1-6-14(2)20(25-23(28)31-24(3,4)5)22(27)29-15-11-12-17-16-9-7-8-10-18(16)21(26)30-19(17)13-15/h7-14,20H,6H2,1-5H3,(H,25,28)/t14-,20+/m1/s1
• InChIKey: LJCVKJJHESXOSF-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164252157
• PubChem CID: 1800405

CALCULATED PROPERTIES

• Acid pKa: 12.974017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0013843
• LogD (pH = 7.4): 5.001383
• Log P: 5.0013843
• Molar Refractivity: 114.3947 cm^3
• Polarizability: 46.008064 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