(2S)-2-benzyl-3-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 88263
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: O=C(O)[C@H](CNC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: ZYCITKXROAFBAR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzyl-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: (2S)-2-(tert-Butoxycarbonylamino)methyl-3-phenylpropanoic acid; (2S)-2-Benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid; (S)-2-BENZYL-3-(TERT-BUTOXYCARBONYLAMINO)PROPANOIC ACID

Database IDs

• CAS Number: 189619-55-4
• PubChem SID: 162075244
• PubChem CID: 7014954

CALCULATED PROPERTIES

• Acid pKa: 4.5233073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6839514
• LogD (pH = 7.4): -0.087045945
• Log P: 2.7029934
• Molar Refractivity: 74.8463 cm^3
• Polarizability: 29.333641 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%