2-{[(tert-butoxy)carbonyl]amino}-2-(3-chlorophenyl)acetic acid

• ChemBase ID: 278127
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: C(=O)(NC(C(=O)O)c1cc(Cl)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: BGMKFLAFNZFBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(3-chlorophenyl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](3-chlorophenyl)acetic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-2-(3-chlorophenyl)acetic acid; 2-((tert-Butoxycarbonyl)aMino)-2-(3-chlorophenyl)acetic acid

Database IDs

• CAS Number: 669713-92-2
• MDL Number: MFCD03426365
• PubChem SID: 164334037
• PubChem CID: 2756780

CALCULATED PROPERTIES

• Acid pKa: 3.6408513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.029162
• LogD (pH = 7.4): -0.44324934
• Log P: 2.8850958
• Molar Refractivity: 70.0391 cm^3
• Polarizability: 27.58418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 3.063

Product Information

• Purity: 95%; 98%