2-[2-(2-aminopropanamido)propanamido]-3-methyl-N-{1-[(4-nitrophenyl)carbamoyl]ethyl}butanamide

• ChemBase ID: 133789
• Molecular Formular: C20H30N6O6
• Molecular Mass: 450.4888
• Monoisotopic Mass: 450.22268271
• SMILES: CC(C)C(C(=O)NC(C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C)NC(=O)C(C)N
• Canonical SMILES: O=C(C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(N)C)C)C)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C20H30N6O6/c1-10(2)16(25-19(29)13(5)22-17(27)11(3)21)20(30)23-12(4)18(28)24-14-6-8-15(9-7-14)26(31)32/h6-13,16H,21H2,1-5H3,(H,22,27)(H,23,30)(H,24,28)(H,25,29)
• InChIKey: VEDBEYLQKXTZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminopropanamido)propanamido]-3-methyl-N-{1-[(4-nitrophenyl)carbamoyl]ethyl}butanamide
• IUPAC Traditional name: 2-[2-(2-aminopropanamido)propanamido]-3-methyl-N-{1-[(4-nitrophenyl)carbamoyl]ethyl}butanamide
• Synonyms: Ala-Ala-Val-Ala p-nitroanilide

Database IDs

• CAS Number: 102185-27-3
• MDL Number: MFCD00133043
• PubChem SID: 24891430; 162228066
• PubChem CID: 4108627

CALCULATED PROPERTIES

• Acid pKa: 11.680853
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.3822494
• LogD (pH = 7.4): -0.6933725
• Log P: 0.073513
• Molar Refractivity: 116.9871 cm^3
• Polarizability: 44.45464 Å^3
• Polar Surface Area: 188.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 63-23/24/25-36/37/38
• Safety Statements: 53-24-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H361
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, 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: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Npy(24604)

DETAILS

Sigma Aldrich - A9273

Substrates
Substrate for chymotrypsin and tripeptidyl peptidase I.