tert-butyl 3-amino-2-hydroxypropanoate

• ChemBase ID: 245729
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: C(=O)(C(O)CN)OC(C)(C)C
• Canonical SMILES: NCC(C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C7H15NO3/c1-7(2,3)11-6(10)5(9)4-8/h5,9H,4,8H2,1-3H3
• InChIKey: IYRULVWLVRRRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-2-hydroxypropanoate
• IUPAC Traditional name: tert-butyl 3-amino-2-hydroxypropanoate
• Synonyms: tert-butyl 3-amino-2-hydroxypropanoate

Database IDs

• MDL Number: MFCD20717935
• PubChem SID: 164301639
• PubChem CID: 22707757

CALCULATED PROPERTIES

• Acid pKa: 12.358651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2146113
• LogD (pH = 7.4): -1.6966923
• Log P: -0.42576757
• Molar Refractivity: 40.6157 cm^3
• Polarizability: 16.57012 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.046

Product Information

• Purity: 95%