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

• ChemBase ID: 215140
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: C(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)ccc2cc1)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C17H19NO6/c1-10(18-16(21)24-17(2,3)4)15(20)22-12-7-5-11-6-8-14(19)23-13(11)9-12/h5-10H,1-4H3,(H,18,21)/t10-/m1/s1
• InChIKey: FZUOSNNASUJLMW-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271050
• PubChem CID: 1915424

CALCULATED PROPERTIES

• Acid pKa: 12.852037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5273523
• LogD (pH = 7.4): 2.527351
• Log P: 2.5273523
• Molar Refractivity: 85.4076 cm^3
• Polarizability: 33.14707 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds