1,4-di-tert-butyl (2S)-2-aminobutanedioate hydrochloride

• ChemBase ID: 155319
• Molecular Formular: C12H24ClNO4
• Molecular Mass: 281.77626
• Monoisotopic Mass: 281.13938593
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N.Cl
• Canonical SMILES: O=C(OC(C)(C)C)C[C@@H](C(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m0./s1
• InChIKey: GVLZIMQSYQDAHB-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl (2S)-2-aminobutanedioate hydrochloride
• IUPAC Traditional name: 1,4-di-tert-butyl (2S)-2-aminobutanedioate hydrochloride
• Synonyms: L-Aspartic acid di-tert-butyl ester hydrochloride; L-天冬氨酸二叔丁基酯 盐酸盐

Database IDs

• CAS Number: 1791-13-5
• MDL Number: MFCD00034851
• Beilstein Number: 5652807
• PubChem SID: 24890068; 24890461; 162249457
• PubChem CID: 13768146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17043814
• LogD (pH = 7.4): 1.1311897
• Log P: 1.1791842
• Molar Refractivity: 63.6821 cm^3
• Polarizability: 25.916006 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥99.0% (TLC)
• Grade: puriss.
• Empirical Formula (Hill Notation): C12H23NO4 · HCl

DETAILS

Sigma Aldrich - A0877

Biochem/physiol Actions
L-Aspartic acid di-tert-butyl ester hydrochloride may be used in neurological comparison studies with structurally similar compounds such as L-Glutamic acid di-tert-butyl ester (G7501).