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

• ChemBase ID: 195619
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO6/c1-6-10-19-16-23(29)33-24-17(2)22(14-13-20(19)24)32-25(30)21(15-18-11-8-7-9-12-18)28-26(31)34-27(3,4)5/h7-9,11-14,16,21H,6,10,15H2,1-5H3,(H,28,31)/t21-/m0/s1
• InChIKey: YECQZWNXGKOFNB-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164251529
• PubChem CID: 1799011

CALCULATED PROPERTIES

• Acid pKa: 13.03388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.885632
• LogD (pH = 7.4): 5.885631
• Log P: 5.885632
• Molar Refractivity: 128.5518 cm^3
• Polarizability: 49.965626 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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