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

• ChemBase ID: 38569
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: c1ccc(c(c1)C(C(=O)O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccccc1C(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-11(12(16)17)9-7-5-6-8-10(9)19-4/h5-8,11H,1-4H3,(H,15,18)(H,16,17)
• InChIKey: KRHZKJYHTQGZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 179417-69-7
• MDL Number: MFCD06797221
• PubChem SID: 161001876
• PubChem CID: 18931575

CALCULATED PROPERTIES

• Acid pKa: 3.6712224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29677448
• LogD (pH = 7.4): -1.1934593
• Log P: 2.12338
• Molar Refractivity: 71.6975 cm^3
• Polarizability: 28.206577 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.269

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%