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

• ChemBase ID: 59949
• Molecular Formular: C9H16N2O5
• Molecular Mass: 232.23374
• Monoisotopic Mass: 232.10592162
• SMILES: C(=O)(NCC(=O)NCC(=O)O)OC(C)(C)C
• Canonical SMILES: O=C(CNC(=O)OC(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-4-6(12)10-5-7(13)14/h4-5H2,1-3H3,(H,10,12)(H,11,15)(H,13,14)
• InChIKey: HWBAHOVOSOAFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(tert-butoxy)carbonyl]amino}acetamido)acetic acid
• IUPAC Traditional name: {2-[(tert-butoxycarbonyl)amino]acetamido}acetic acid
• Synonyms: 2-(2-{[(tert-butoxy)carbonyl]amino}acetamido)acetic acid; Boc-Gly-Gly; N-(tert-Butoxycarbonyl)glycylglycine

Database IDs

• CAS Number: 31972-52-8
• MDL Number: MFCD00038558
• PubChem SID: 162064712
• PubChem CID: 333466

CALCULATED PROPERTIES

• Acid pKa: 3.1925876
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.044914
• LogD (pH = 7.4): -4.2073994
• Log P: -0.7606614
• Molar Refractivity: 53.6799 cm^3
• Polarizability: 21.140646 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.389

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%