2-amino-N-(carbamoylmethyl)-4-methylpentanamide hydrochloride

• ChemBase ID: 155422
• Molecular Formular: C8H18ClN3O2
• Molecular Mass: 223.70042
• Monoisotopic Mass: 223.10875451
• SMILES: CC(C)CC(C(=O)NCC(=O)N)N.Cl
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N)N)C.Cl
• InChI: InChI=1S/C8H17N3O2.ClH/c1-5(2)3-6(9)8(13)11-4-7(10)12;/h5-6H,3-4,9H2,1-2H3,(H2,10,12)(H,11,13);1H
• InChIKey: KYTGIFFOKKUBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(carbamoylmethyl)-4-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(carbamoylmethyl)-4-methylpentanamide hydrochloride
• Synonyms: Gly-Leu amide hydrochloride

Database IDs

• CAS Number: 38173-66-9
• MDL Number: MFCD00058254
• PubChem SID: 24895180; 162249560
• PubChem CID: 16219414

CALCULATED PROPERTIES

• Acid pKa: 13.072828
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.7246077
• LogD (pH = 7.4): -2.040505
• Log P: -1.236827
• Molar Refractivity: 48.7966 cm^3
• Polarizability: 19.440401 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C8H17N3O2 · HCl