(2S)-1-(2-aminoacetyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide hydrobromide

• ChemBase ID: 133052
• Molecular Formular: C17H20BrN3O4
• Molecular Mass: 410.2624
• Monoisotopic Mass: 409.06371814
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@@H]1CCCN1C(=O)CN.Br
• Canonical SMILES: NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C.Br
• InChI: InChI=1S/C17H19N3O4.BrH/c1-10-7-16(22)24-14-8-11(4-5-12(10)14)19-17(23)13-3-2-6-20(13)15(21)9-18;/h4-5,7-8,13H,2-3,6,9,18H2,1H3,(H,19,23);1H/t13-;/m0./s1
• InChIKey: PASXTQMFJRHMLJ-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-aminoacetyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide hydrobromide
• IUPAC Traditional name: (2S)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide hydrobromide
• Synonyms: Gly-Pro-7-amido-4-methylcoumarin hydrobromide

Database IDs

• CAS Number: 115035-46-6
• MDL Number: MFCD00152092
• PubChem SID: 162227329; 24895103
• PubChem CID: 24802182

CALCULATED PROPERTIES

• Acid pKa: 13.015564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.122241
• LogD (pH = 7.4): -0.43468598
• Log P: 0.13248132
• Molar Refractivity: 89.0398 cm^3
• Polarizability: 33.668293 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3
• 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

DETAILS

Sigma Aldrich - G2761

Substrates
Substrate for dipeptidylaminopeptidase IV.