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

• ChemBase ID: 152191
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc2ccccc2n1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)10-12-9-8-11-6-4-5-7-13(11)18-12/h4-9,14H,10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: IKKVPSHCOQHAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 401813-49-8
• MDL Number: MFCD03095488
• PubChem SID: 24880479; 162246336
• PubChem CID: 4520053

CALCULATED PROPERTIES

• Acid pKa: 3.4131565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1742413
• LogD (pH = 7.4): -0.4305355
• Log P: 2.0577674
• Molar Refractivity: 83.3328 cm^3
• Polarizability: 34.08343 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: ≥95.0%
• Empirical Formula (Hill Notation): C17H20N2O4

DETAILS

Sigma Aldrich - 56918

Packaging
1 g in poly tube