1-(2-aminoacetyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 134357
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: COc1cc(cc2c1cccc2)NC(=O)C1CCCN1C(=O)CN
• Canonical SMILES: NCC(=O)N1CCCC1C(=O)Nc1cc(OC)c2c(c1)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-24-16-10-13(9-12-5-2-3-6-14(12)16)20-18(23)15-7-4-8-21(15)17(22)11-19/h2-3,5-6,9-10,15H,4,7-8,11,19H2,1H3,(H,20,23)
• InChIKey: LSZPYDQEJZWJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoacetyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2-aminoacetyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
• Synonyms: Gly-Pro 4-methoxy-β-naphthylamide

Database IDs

• CAS Number: 42761-76-2
• MDL Number: MFCD00037726
• PubChem SID: 24895363; 162228633
• PubChem CID: 5194404

CALCULATED PROPERTIES

• Acid pKa: 12.869413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3999438
• LogD (pH = 7.4): 0.28761077
• Log P: 0.8547784
• Molar Refractivity: 92.1806 cm^3
• Polarizability: 36.442245 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - G9137

Substrates
Substrate for Dipeptidyl Aminopeptidase IV