benzyl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 69542
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(=O)([C@@H](NC(=O)OC(C)(C)C)C)OCc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m0/s1
• InChIKey: KZNCFIIFMFCSHL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: benzyl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: Boc-L-alanine benzyl ester

Database IDs

• CAS Number: 51814-54-1
• MDL Number: MFCD00190775
• PubChem SID: 162035268
• PubChem CID: 10972741

CALCULATED PROPERTIES

• Acid pKa: 13.511204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7837532
• LogD (pH = 7.4): 2.783753
• Log P: 2.7837532
• Molar Refractivity: 74.752 cm^3
• Polarizability: 29.577978 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%