tert-butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoate

• ChemBase ID: 798920
• Molecular Formular: C13H25NO5
• Molecular Mass: 275.3413
• Monoisotopic Mass: 275.17327291
• SMILES: C(=O)([C@H](CCO)NC(=O)OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: OCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO5/c1-12(2,3)18-10(16)9(7-8-15)14-11(17)19-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,14,17)/t9-/m0/s1
• InChIKey: WFSWHDJTFHDJFE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoate
• IUPAC Traditional name: tert-butyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-hydroxybutanoate
• Synonyms: (S)-tert-butyl 2-(tert-butoxycarbonylamino)-4-hydroxybutanoate

Database IDs

• CAS Number: 81323-58-2

CALCULATED PROPERTIES

• Acid pKa: 13.539806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1262895
• LogD (pH = 7.4): 1.1262892
• Log P: 1.1262896
• Molar Refractivity: 70.3541 cm^3
• Polarizability: 28.03163 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%