tert-butyl (2R)-2-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 70198
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(=O)([C@@H](Cc1ccccc1)N)OC(C)(C)C.Cl
• Canonical SMILES: N[C@@H](C(=O)OC(C)(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H/t11-;/m1./s1
• InChIKey: FDMCEXDXULPJPG-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2R)-2-amino-3-phenylpropanoate hydrochloride
• Synonyms: (R)-tert-Butyl 2-amino-3-phenylpropanoate hydrochloride; H-D-Phe-OtBu HCl; tert-butyl (2R)-2-amino-3-phenylpropanoate hydrochloride

Database IDs

• CAS Number: 3403-25-6
• MDL Number: MFCD00153455
• PubChem SID: 162035921
• PubChem CID: 15942423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80913645
• LogD (pH = 7.4): 2.1416786
• Log P: 2.2774687
• Molar Refractivity: 63.691 cm^3
• Polarizability: 25.512344 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.216

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%