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

• ChemBase ID: 152224
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: CC(C)(C)OC(=O)NC(Cc1cc2ccccc2nc1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(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)
• InChIKey: ZJIPRFVJGMPMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(quinolin-3-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(quinolin-3-yl)propanoic acid
• Synonyms: Boc-3-(3-quinolyl)-DL-alanine; Boc-3-(3-quinolyl)-DL-Ala-OH; Boc-3-(3-喹啉基)-DL-丙氨酸

Database IDs

• MDL Number: MFCD03453221
• PubChem SID: 162246369; 24873625
• PubChem CID: 3251419

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C17H20N2O4

DETAILS

Sigma Aldrich - 51236

Packaging
1 g in glass bottle