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

• ChemBase ID: 42159
• Molecular Formular: C14H17Cl2NO4
• Molecular Mass: 334.19508
• Monoisotopic Mass: 333.05346339
• SMILES: C(=O)(NC(CC(=O)O)c1cc(c(cc1)Cl)Cl)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1ccc(c(c1)Cl)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: WERAVAVZZMWCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(3,4-dichlorophenyl)propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-3-(3,4-dichlorophenyl)propanoic acid

Database IDs

• CAS Number: 193633-52-2
• MDL Number: MFCD02090707
• PubChem SID: 162046922
• PubChem CID: 2764296

CALCULATED PROPERTIES

• Acid pKa: 4.0586014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1206572
• LogD (pH = 7.4): 0.449463
• Log P: 3.573964
• Molar Refractivity: 79.4682 cm^3
• Polarizability: 31.378786 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%