3-[(1-{[1-({2-methyl-1-[(4-nitrophenyl)carbamoyl]propyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid

• ChemBase ID: 132863
• Molecular Formular: C21H29N5O8
• Molecular Mass: 479.48366
• Monoisotopic Mass: 479.20161291
• SMILES: CC(C)C(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])C(C)C)C)C)CCC(=O)O
• InChI: InChI=1S/C21H29N5O8/c1-11(2)18(21(32)24-14-5-7-15(8-6-14)26(33)34)25-20(31)13(4)23-19(30)12(3)22-16(27)9-10-17(28)29/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)
• InChIKey: IFAOJWCXOQHSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[1-({2-methyl-1-[(4-nitrophenyl)carbamoyl]propyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1-{[1-({2-methyl-1-[(4-nitrophenyl)carbamoyl]propyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid
• Synonyms: N-Succinyl-Ala-Ala-Val p-nitroanilide

Database IDs

• CAS Number: 61043-47-8
• EC Number: 262-569-3
• MDL Number: MFCD00038473
• PubChem SID: 162227140; 24899476
• PubChem CID: 5003687

CALCULATED PROPERTIES

• Acid pKa: 4.0904903
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.1690807
• LogD (pH = 7.4): -2.8511746
• Log P: 0.25374135
• Molar Refractivity: 120.0268 cm^3
• Polarizability: 45.396713 Å^3
• Polar Surface Area: 199.52 Å^2
• Rotatable Bonds: 12
• 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: 2-8°C

DETAILS

Sigma Aldrich - S1384

Substrates
Substrate for human and rat leukocyte elastases