(2S)-1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 131237
• Molecular Formular: C20H24N4O7S
• Molecular Mass: 464.49216
• Monoisotopic Mass: 464.13657013
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.c1cc(ccc1NC(=O)[C@@H]1CCCN1C(=O)CN)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N4O4.C7H8O3S/c14-8-12(18)16-7-1-2-11(16)13(19)15-9-3-5-10(6-4-9)17(20)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,11H,1-2,7-8,14H2,(H,15,19);2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
• InChIKey: XHLUWCXVWCBOPP-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: (2S)-1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide; toluenesulfonic acid
• Synonyms: Gly-Pro p-nitroanilide p-toluenesulfonate salt; 甘氨酰-脯氨酰-对硝基苯胺 对甲苯磺酸盐

Database IDs

• CAS Number: 65096-46-0
• MDL Number: MFCD00039007
• PubChem SID: 162225515
• PubChem CID: 22805729

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: 5
• 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)

DETAILS

Sigma Aldrich - G2901

Substrates
二肽基肽酶 IV 的底物。

Sigma Aldrich - G3515

Substrates
二肽基肽酶 IV 的底物。