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

• ChemBase ID: 104646
• Molecular Formular: C24H34N6O9
• Molecular Mass: 550.56156
• Monoisotopic Mass: 550.2387267
• SMILES: CC(C)C(NC(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O)C(=O)NC(C)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])C)C(C)C)C)C)CCC(=O)O
• InChI: InChI=1S/C24H34N6O9/c1-12(2)20(24(37)27-14(4)22(35)28-16-6-8-17(9-7-16)30(38)39)29-23(36)15(5)26-21(34)13(3)25-18(31)10-11-19(32)33/h6-9,12-15,20H,10-11H2,1-5H3,(H,25,31)(H,26,34)(H,27,37)(H,28,35)(H,29,36)(H,32,33)
• InChIKey: IYHHIHIBYVIDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108322-03-8
• MDL Number: MFCD00133618
• PubChem SID: 24899748; 162091955
• PubChem CID: 3519506

CALCULATED PROPERTIES

• Acid pKa: 4.0904903
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -1.7055997
• LogD (pH = 7.4): -3.3876953
• Log P: -0.28277764
• Molar Refractivity: 137.3242 cm^3
• Polarizability: 52.17065 Å^3
• Polar Surface Area: 228.62 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: mouse ... Npy(109648)