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

• ChemBase ID: 61500
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(N(CC(=O)O)C(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15(10-12(16)17)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,17)
• InChIKey: JTJQIUJKAQDRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76315-01-0
• MDL Number: MFCD02094473
• PubChem SID: 162027241
• PubChem CID: 10515816

CALCULATED PROPERTIES

• Acid pKa: 4.0898623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8693502
• LogD (pH = 7.4): -0.8125128
• Log P: 2.292771
• Molar Refractivity: 70.3857 cm^3
• Polarizability: 27.49691 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%