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

• ChemBase ID: 79753
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: OC(=O)C(Cc1ccccc1)CNC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C(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)
• InChIKey: ZYCITKXROAFBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 2-benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: 2-Benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid; 2-Benzyl-3-[(tert-butoxycarbonyl)amino]propionic acid; 3-Amino-2-benzylpropanoic acid, N-BOC protected; 2-Benzyl-3-((tert-butoxycarbonyl)amino)propanoic acid; Boc-β2-HPhe-OH; 2-(N-Boc-aminomethyl)-3-phenylpropanoic acid; rac-Boc-β2-homophenylalanine; 2-(N-Boc-氨基甲基)-3-苯丙酸; rac-叔丁氧羰基-β2-高苯丙氨酸

Database IDs

• CAS Number: 26250-90-8
• MDL Number: MFCD03003690
• Beilstein Number: 10350154
• PubChem SID: 162044516
• PubChem CID: 22614206

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
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96% (HPLC); 95+%
• Compostion: carbon, 63.5-65.5%; nitrogen, 4.7-5.3%
• Empirical Formula (Hill Notation): C15H21NO4

DETAILS

Sigma Aldrich - 670243

Packaging
500 mg in glass bottle