2-amino-N-[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}carbamoyl)ethyl]propanamide hydrochloride

• ChemBase ID: 132026
• Molecular Formular: C15H22ClN5O5
• Molecular Mass: 387.81868
• Monoisotopic Mass: 387.13094651
• SMILES: CC(C(=O)NC(C)C(=O)NC(C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Cl
• Canonical SMILES: O=C(C(NC(=O)C(NC(=O)C(N)C)C)C)Nc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C15H21N5O5.ClH/c1-8(16)13(21)17-9(2)14(22)18-10(3)15(23)19-11-4-6-12(7-5-11)20(24)25;/h4-10H,16H2,1-3H3,(H,17,21)(H,18,22)(H,19,23);1H
• InChIKey: HVTGUWFACBETID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}carbamoyl)ethyl]propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}carbamoyl)ethyl]propanamide hydrochloride
• Synonyms: Ala-Ala-Ala p-nitroanilide hydrochloride

Database IDs

• CAS Number: 50450-80-1
• MDL Number: MFCD00058291
• PubChem SID: 162226303
• PubChem CID: 45157715

CALCULATED PROPERTIES

• Acid pKa: 11.621655
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.7332149
• LogD (pH = 7.4): -1.0443531
• Log P: -0.27746323
• Molar Refractivity: 90.6941 cm^3
• Polarizability: 34.030636 Å^3
• Polar Surface Area: 159.14 Å^2
• Rotatable Bonds: 7
• 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