(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(quinolin-3-yl)propanoic acid

• ChemBase ID: 274808
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: C(=O)(N[C@@H](C(=O)O)Cc1cc2c(nc1)cccc2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)9-11-8-12-6-4-5-7-13(12)18-10-11/h4-8,10,14H,9H2,1-3H3,(H,19,22)(H,20,21)/t14-/m1/s1
• InChIKey: ZJIPRFVJGMPMPL-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(quinolin-3-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(quinolin-3-yl)propanoic acid
• Synonyms: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(quinolin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD01632016
• PubChem SID: 164330718
• PubChem CID: 14840633

CALCULATED PROPERTIES

• Acid pKa: 3.7749174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1581253
• LogD (pH = 7.4): -0.45252106
• Log P: 1.9798168
• Molar Refractivity: 83.9106 cm^3
• Polarizability: 34.082954 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.477

Product Information

• Purity: 95%