4-tert-butyl 1-methyl (2S)-2-aminobutanedioate hydrochloride

• ChemBase ID: 67367
• Molecular Formular: C9H18ClNO4
• Molecular Mass: 239.69652
• Monoisotopic Mass: 239.09243574
• SMILES: C(=O)([C@@H](N)CC(=O)OC(C)(C)C)OC.Cl
• Canonical SMILES: COC(=O)[C@H](CC(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C9H17NO4.ClH/c1-9(2,3)14-7(11)5-6(10)8(12)13-4;/h6H,5,10H2,1-4H3;1H/t6-;/m0./s1
• InChIKey: SFYKWYAIJZEDNG-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 1-methyl (2S)-2-aminobutanedioate hydrochloride
• IUPAC Traditional name: 4-tert-butyl 1-methyl (2S)-2-aminobutanedioate hydrochloride
• Synonyms: H-Asp(OtBu)-OMe HCl; H-Asp(OtBu)-OMe hydrochloride; L-Aspartic acid 4-tert-butyl-1-methyl ester hydrochloride; L-天冬氨酸-4-叔丁基-1-甲酯 盐酸盐

Database IDs

• CAS Number: 2673-19-0
• MDL Number: MFCD00153427
• Beilstein Number: 6005591
• PubChem SID: 24886145; 162033102
• PubChem CID: 13970777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88441324
• LogD (pH = 7.4): 0.077125624
• Log P: 0.12522453
• Molar Refractivity: 49.8765 cm^3
• Polarizability: 20.423367 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (TLC); 95+%
• Linear Formula: (CH3)3COCOCH2CH(NH2)COOCH3 · HCl

DETAILS

Sigma Aldrich - 71103

Packaging
1 g in poly bottle