(2S)-2-amino-4-(tert-butoxy)-4-oxobutanoic acid

• ChemBase ID: 69405
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C(=O)([C@@H](N)CC(=O)OC(C)(C)C)O
• Canonical SMILES: N[C@H](C(=O)O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m0/s1
• InChIKey: MXWMFBYWXMXRPD-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(tert-butoxy)-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(tert-butoxy)-4-oxobutanoic acid
• Synonyms: L-Aspartic acid 4-tert-butyl ester; (2S)-2-amino-4-(tert-butoxy)-4-oxobutanoic acid; L-Aspartic acid 4-tert-butyl ester; L-天冬氨酸-4-叔丁基酯

Database IDs

• CAS Number: 3057-74-7
• EC Number: 221-292-8
• MDL Number: MFCD00038577
• Beilstein Number: 4671089
• PubChem SID: 162035131; 24847070
• PubChem CID: 7010570

CALCULATED PROPERTIES

• Acid pKa: 2.2146568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.280706
• LogD (pH = 7.4): -2.30531
• Log P: -2.2808871
• Molar Refractivity: 45.1074 cm^3
• Polarizability: 18.359207 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -9±2°, c = 2% in methanol: water (4:1)
• Hydrophobicity(logP): -1.184

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: ≥98.0% (TLC); 95%; 95+%
• Empirical Formula (Hill Notation): C8H15NO4

DETAILS

Sigma Aldrich - 11214

Packaging
5 g in poly bottle