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

• ChemBase ID: 183315
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H27NO6/c1-7-8-16-12(2)15-10-9-14(11-17(15)27-19(16)24)26-18(23)13(3)22-20(25)28-21(4,5)6/h9-11,13H,7-8H2,1-6H3,(H,22,25)/t13-/m1/s1
• InChIKey: ZGWAXWIJFPYJNO-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239225
• PubChem CID: 1761180

CALCULATED PROPERTIES

• Acid pKa: 12.846822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.111435
• LogD (pH = 7.4): 4.1114335
• Log P: 4.111435
• Molar Refractivity: 103.2487 cm^3
• Polarizability: 40.475525 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds