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

• ChemBase ID: 260910
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(N(CC(=O)O)c1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ccccc1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14(9-11(15)16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)
• InChIKey: KIAPYAZGXJCKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12730376
• PubChem SID: 164316820
• PubChem CID: 21905636

CALCULATED PROPERTIES

• Acid pKa: 4.093968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8067546
• LogD (pH = 7.4): -0.8764654
• Log P: 2.2262564
• Molar Refractivity: 65.5507 cm^3
• Polarizability: 25.651854 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%