tert-butyl (2S)-2-amino-3-carbamoylpropanoate hydrochloride

• ChemBase ID: 131890
• Molecular Formular: C8H17ClN2O3
• Molecular Mass: 224.68518
• Monoisotopic Mass: 224.09277009
• SMILES: CC(C)(C)OC(=O)[C@H](CC(=O)N)N.Cl
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)CC(=O)N.Cl
• InChI: InChI=1S/C8H16N2O3.ClH/c1-8(2,3)13-7(12)5(9)4-6(10)11;/h5H,4,9H2,1-3H3,(H2,10,11);1H/t5-;/m0./s1
• InChIKey: RXNKCUXXNGWROA-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-3-carbamoylpropanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-amino-3-carbamoylpropanoate hydrochloride
• Synonyms: L-Asparagine tert-butyl ester hydrochloride; L-天冬酰胺叔丁酯 盐酸盐

Database IDs

• CAS Number: 63094-81-5
• MDL Number: MFCD00039079
• Beilstein Number: 6585123
• PubChem SID: 24886794; 162226167
• PubChem CID: 16218498

CALCULATED PROPERTIES

• Acid pKa: 16.35069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.690525
• LogD (pH = 7.4): -0.8609091
• Log P: -0.82761216
• Molar Refractivity: 46.9296 cm^3
• Polarizability: 19.016645 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +11.5±1.0°, c = 1 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Linear Formula: NH2COCH2CH(NH2)COOC(CH3)3 · HCl

DETAILS

Sigma Aldrich - 75136

Packaging
1 g in poly tube