1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 155441
• Molecular Formular: C13H17ClN4O4
• Molecular Mass: 328.75148
• Monoisotopic Mass: 328.09383272
• SMILES: c1cc(ccc1NC(=O)C1CCCN1C(=O)CN)[N+](=O)[O-].Cl
• Canonical SMILES: NCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C13H16N4O4.ClH/c14-8-12(18)16-7-1-2-11(16)13(19)15-9-3-5-10(6-4-9)17(20)21;/h3-6,11H,1-2,7-8,14H2,(H,15,19);1H
• InChIKey: VBBFIBMVFSUUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: 1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: Gly-Pro p-nitroanilide hydrochloride; 甘氨酰-脯氨酰-对硝基苯胺 盐酸盐

Database IDs

• CAS Number: 103213-34-9
• MDL Number: MFCD00058170
• PubChem SID: 24895016; 162249579
• PubChem CID: 16219380

CALCULATED PROPERTIES

• Acid pKa: 12.669015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.291765
• LogD (pH = 7.4): -0.6042112
• Log P: -0.03704289
• Molar Refractivity: 76.5919 cm^3
• Polarizability: 28.37441 Å^3
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 4
• 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: ≥99% (TLC)
• Empirical Formula (Hill Notation): C13H16N4O4 · HCl

DETAILS

Sigma Aldrich - G0513

Substrates
Substrate for Dipeptidyl Peptidase IV.