tert-butyl 2-amino-4-carbamoylbutanoate hydrochloride

• ChemBase ID: 133149
• Molecular Formular: C9H19ClN2O3
• Molecular Mass: 238.71176
• Monoisotopic Mass: 238.10842016
• SMILES: CC(C)(C)OC(=O)C(CCC(=O)N)N.Cl
• Canonical SMILES: NC(C(=O)OC(C)(C)C)CCC(=O)N.Cl
• InChI: InChI=1S/C9H18N2O3.ClH/c1-9(2,3)14-8(13)6(10)4-5-7(11)12;/h6H,4-5,10H2,1-3H3,(H2,11,12);1H
• InChIKey: ZEPNUNKDKQACNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-4-carbamoylbutanoate hydrochloride
• IUPAC Traditional name: tert-butyl 2-amino-4-carbamoylbutanoate hydrochloride
• Synonyms: L-Glutamine t-butyl ester hydrochloride

Database IDs

• CAS Number: 39741-62-3
• MDL Number: MFCD00039081
• PubChem SID: 24895370; 162227426
• PubChem CID: 16219456

CALCULATED PROPERTIES

• Acid pKa: 16.457186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2118244
• LogD (pH = 7.4): -0.7446224
• Log P: -0.5389509
• Molar Refractivity: 51.6846 cm^3
• Polarizability: 20.846083 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline

Safety Information

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