7-methyl-2-oxo-4-propyl-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 195273
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C23H31NO6/c1-8-9-15-12-18(25)28-16-10-14(4)11-17(19(15)16)29-21(26)20(13(2)3)24-22(27)30-23(5,6)7/h10-13,20H,8-9H2,1-7H3,(H,24,27)/t20-/m0/s1
• InChIKey: CUKDKMRDLGAYAT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 7-methyl-2-oxo-4-propylchromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164251183
• PubChem CID: 1748619

CALCULATED PROPERTIES

• Acid pKa: 13.181493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.116801
• LogD (pH = 7.4): 5.1168003
• Log P: 5.116801
• Molar Refractivity: 112.9284 cm^3
• Polarizability: 44.07363 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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