(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-chlorophenyl)acetic acid

• ChemBase ID: 809059
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](c1ccc(cc1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
• InChIKey: ZZONJNNLTAGSHB-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-chlorophenyl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](4-chlorophenyl)acetic acid
• Synonyms: (S)-TERT-BUTOXYCARBONYLAMINO-(4-CHLORO-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 917027-02-2

CALCULATED PROPERTIES

• Acid pKa: 3.6408684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0291786
• LogD (pH = 7.4): -0.44324297
• Log P: 2.8850958
• Molar Refractivity: 70.0391 cm^3
• Polarizability: 27.583456 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%