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

• ChemBase ID: 38570
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1ccc(c(c1)C(C(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1C)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-9-7-5-6-8-10(9)11(12(16)17)15-13(18)19-14(2,3)4/h5-8,11H,1-4H3,(H,15,18)(H,16,17)
• InChIKey: OGMPKTUPLFYBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(2-methylphenyl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](2-methylphenyl)acetic acid
• Synonyms: Boc-DL-(2-methylphenyl)glycine

Database IDs

• CAS Number: 40512-48-9
• MDL Number: MFCD03789594
• PubChem SID: 161001877
• PubChem CID: 17750949

CALCULATED PROPERTIES

• Acid pKa: 3.9848514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2704415
• LogD (pH = 7.4): -0.37322187
• Log P: 2.7944727
• Molar Refractivity: 70.2755 cm^3
• Polarizability: 27.42054 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false