2-amino-3-(tert-butoxy)propanoic acid

• ChemBase ID: 106108
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: CC(C)(C)OCC(N)C(=O)O
• Canonical SMILES: NC(C(=O)O)COC(C)(C)C
• InChI: InChI=1S/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)
• InChIKey: DDCPKNYKNWXULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(tert-butoxy)propanoic acid
• IUPAC Traditional name: 2-amino-3-(tert-butoxy)propanoic acid
• Synonyms: O-t-BUTYL-L-SERINE

Database IDs

• CAS Number: 18822-58-7
• PubChem SID: 162094227
• PubChem CID: 3352931

CALCULATED PROPERTIES

• Acid pKa: 2.5221555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1881094
• LogD (pH = 7.4): -2.202789
• Log P: -2.1882725
• Molar Refractivity: 40.5978 cm^3
• Polarizability: 16.397003 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02199097

(O-t-Butyl-L-Serine)