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

• ChemBase ID: 88264
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: O=C([C@@H](CNC(=O)OC(C)(C)C)Cc1ccccc1)O
• 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-/m1/s1
• InChIKey: ZYCITKXROAFBAR-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-benzyl-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-2-benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: (R)-2-Benzyl-Boc-β-alanine; (R)-2-Benzyl-3-(Boc-amino)propionic acid; (R)-2-[(Boc-amino)methyl]-3-phenylpropionic acid; (R)-2-Benzyl-3-(tert-butoxycarbonylamino)propanoic acid; (2R)-2-(tert-Butoxycarbonylamino)methyl-3-phenylpropanoic acid; (2R)-2-Benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid; (R)-2-苄基-3-(Boc-氨基)丙酸; (R)-2-苄基-Boc-β-丙氨酸; (R)-2-[(Boc-氨基)甲基]-3-苯基丙酸

Database IDs

• CAS Number: 262301-38-2
• MDL Number: MFCD07372496
• PubChem SID: 162104574
• PubChem CID: 7176387

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

Physical Property

• Melting Point: 94-102 °C
• Optical Rotation: [α]22/D +15.0°, c = 1 in chloroform

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

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C15H21NO4