(2S,3R)-2-amino-3-(tert-butoxy)butanoic acid

• ChemBase ID: 152549
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: C[C@H]([C@@H](C(=O)O)N)OC(C)(C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)O)N)OC(C)(C)C
• InChI: InChI=1S/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1
• InChIKey: NMJINEMBBQVPGY-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-(tert-butoxy)butanoic acid
• IUPAC Traditional name: (2S,3R)-2-amino-3-(tert-butoxy)butanoic acid
• Synonyms: O-tert-Butyl-L-threonine; O-(tert-butyl)-L-threonine; O-叔丁基-L-苏氨酸

Database IDs

• CAS Number: 4378-13-6
• MDL Number: MFCD00037766
• Beilstein Number: 2206127
• PubChem SID: 24852399; 162246694
• PubChem CID: 6951357

CALCULATED PROPERTIES

• Acid pKa: 2.5927439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7716258
• LogD (pH = 7.4): -1.7840012
• Log P: -1.7716793
• Molar Refractivity: 45.0166 cm^3
• Polarizability: 18.226551 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -43±2°, c = 1% in H2O

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% (T)
• Empirical Formula (Hill Notation): C8H17NO3

DETAILS

Sigma Aldrich - 20644

Packaging
5 g in glass bottle