3-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acid

• ChemBase ID: 39364
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: c1(ccc(cc1)C(CC(=O)O)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: ZPXVKCUGZBGIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid
• Synonyms: Boc-3-amino-3-(4-chlorophenyl)-propionic acid; 3-(tert-Butoxycarbonylamino)-3-(4-chlorophenyl)propionic acid; 3-(Boc-amino)-3-(4-chlorophenyl)propionic acid; 3-(Boc-氨基)-3-(4-氯苯基)丙酸

Database IDs

• CAS Number: 284493-65-8
• MDL Number: MFCD02090708
• PubChem SID: 161002671
• PubChem CID: 2734402

CALCULATED PROPERTIES

• Acid pKa: 4.257534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7055259
• LogD (pH = 7.4): -0.023578051
• Log P: 2.9699194
• Molar Refractivity: 74.6634 cm^3
• Polarizability: 29.411491 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-180°C dec.

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%