tert-butyl (2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoate hydrochloride

• ChemBase ID: 134322
• Molecular Formular: C17H28ClNO3
• Molecular Mass: 329.86212
• Monoisotopic Mass: 329.17577144
• SMILES: CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)OC(C)(C)C)N.Cl
• Canonical SMILES: O=C([C@H](Cc1ccc(cc1)OC(C)(C)C)N)OC(C)(C)C.Cl
• InChI: InChI=1S/C17H27NO3.ClH/c1-16(2,3)20-13-9-7-12(8-10-13)11-14(18)15(19)21-17(4,5)6;/h7-10,14H,11,18H2,1-6H3;1H/t14-;/m0./s1
• InChIKey: ZAHGOULTAJWDGV-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoate hydrochloride
• Synonyms: O-t-Butyl-L-tyrosine t-butyl ester hydrochloride

Database IDs

• CAS Number: 17083-23-7
• MDL Number: MFCD00058002
• PubChem SID: 162228599; 24891655
• PubChem CID: 16219019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6848683
• LogD (pH = 7.4): 3.0319927
• Log P: 3.173757
• Molar Refractivity: 83.9598 cm^3
• Polarizability: 33.550682 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C