2-[2-(2-aminoacetamido)propanamido]-3-methylpentanamide hydrochloride

• ChemBase ID: 14339
• Molecular Formular: C11H23ClN4O3
• Molecular Mass: 294.77832
• Monoisotopic Mass: 294.1458683
• SMILES: C(NC(=O)C(NC(=O)CN)C)(C(CC)C)C(=O)N.Cl
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(CC)C)C(=O)N)C.Cl
• InChI: InChI=1S/C11H22N4O3.ClH/c1-4-6(2)9(10(13)17)15-11(18)7(3)14-8(16)5-12;/h6-7,9H,4-5,12H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18);1H
• InChIKey: CKRSMJTXCDFGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)propanamido]-3-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)propanamido]-3-methylpentanamide hydrochloride
• Synonyms: 2-[2-(2-Amino-acetylamino)-propionylamino]-3-methylpentanoic acid amide hydrochloride

Database IDs

• MDL Number: MFCD06799723
• PubChem SID: 160977646
• PubChem CID: 45074875

CALCULATED PROPERTIES

• Acid pKa: 12.403192
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.9561183
• LogD (pH = 7.4): -2.2678518
• Log P: -1.6953923
• Molar Refractivity: 66.017 cm^3
• Polarizability: 26.20864 Å^3
• Polar Surface Area: 127.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false