tert-butyl 2-[(2-acetamidoethyl)amino]propanoate hydrochloride

• ChemBase ID: 249022
• Molecular Formular: C11H23ClN2O3
• Molecular Mass: 266.76492
• Monoisotopic Mass: 266.13972029
• SMILES: C(=O)(OC(C)(C)C)C(NCCNC(=O)C)C.Cl
• Canonical SMILES: CC(=O)NCCNC(C(=O)OC(C)(C)C)C.Cl
• InChI: InChI=1S/C11H22N2O3.ClH/c1-8(10(15)16-11(3,4)5)12-6-7-13-9(2)14;/h8,12H,6-7H2,1-5H3,(H,13,14);1H
• InChIKey: BCVUWLUNYIHSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(2-acetamidoethyl)amino]propanoate hydrochloride
• IUPAC Traditional name: tert-butyl 2-[(2-acetamidoethyl)amino]propanoate hydrochloride
• Synonyms: tert-butyl 2-[(2-acetamidoethyl)amino]propanoate hydrochloride

Database IDs

• PubChem SID: 164304932
• PubChem CID: 71758636

CALCULATED PROPERTIES

• Acid pKa: 16.016186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4256256
• LogD (pH = 7.4): 0.063860275
• Log P: 0.075585574
• Molar Refractivity: 61.2402 cm^3
• Polarizability: 24.511663 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.631

Product Information

• Purity: 95%