2-{[(tert-butoxy)carbonyl]amino}-3-(quinolin-4-yl)propanoic acid

• ChemBase ID: 156304
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccnc2c1cccc2)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)10-11-8-9-18-13-7-5-4-6-12(11)13/h4-9,14H,10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: PYIMRQWQFOYRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(quinolin-4-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(quinolin-4-yl)propanoic acid
• Synonyms: Boc-3-(4-quinolyl)-DL-alanine; Boc-3-(4-quinolyl)-DL-Ala-OH; Boc-3-(4-喹啉基)-DL-丙氨酸

Database IDs

• MDL Number: MFCD03453220
• PubChem SID: 162250442; 24873074
• PubChem CID: 4350705

CALCULATED PROPERTIES

• Acid pKa: 3.817571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1600246
• LogD (pH = 7.4): -0.44650182
• Log P: 1.9054507
• Molar Refractivity: 83.9106 cm^3
• Polarizability: 34.08319 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C17H20N2O4