tert-butyl (2S,3R)-2-amino-3-(tert-butoxy)butanoate

• ChemBase ID: 287398
• Molecular Formular: C12H25NO3
• Molecular Mass: 231.3318
• Monoisotopic Mass: 231.18344367
• SMILES: C[C@@H](OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)OC(C)(C)C)N)OC(C)(C)C
• InChI: InChI=1S/C12H25NO3/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7/h8-9H,13H2,1-7H3/t8-,9+/m1/s1
• InChIKey: PPDIUNOGUIAFLV-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S,3R)-2-amino-3-(tert-butoxy)butanoate
• IUPAC Traditional name: tert-butyl (2S,3R)-2-amino-3-(tert-butoxy)butanoate
• Synonyms: (2S,3R)-tert-Butyl 2-amino-3-(tert-butoxy)butanoate

Database IDs

• CAS Number: 5854-78-4
• PubChem SID: 180672929
• PubChem CID: 7018832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38966134
• LogD (pH = 7.4): 1.5938569
• Log P: 1.6878936
• Molar Refractivity: 63.5913 cm^3
• Polarizability: 25.817501 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%