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

• ChemBase ID: 152709
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: CC(C)(C)OC(=O)NC(Cc1cnc2ccccc2n1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H19N3O4/c1-16(2,3)23-15(22)19-13(14(20)21)8-10-9-17-11-6-4-5-7-12(11)18-10/h4-7,9,13H,8H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: GOPADOFTCYAWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03453227
• PubChem SID: 162246852; 24885869
• PubChem CID: 3328703

CALCULATED PROPERTIES

• Acid pKa: 3.7192988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13969211
• LogD (pH = 7.4): -1.3745414
• Log P: 1.9253684
• Molar Refractivity: 80.8039 cm^3
• Polarizability: 33.21113 Å^3
• Polar Surface Area: 101.41 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C16H19N3O4

DETAILS

Sigma Aldrich - 69787

Packaging
500 mg in poly tube