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

• ChemBase ID: 59940
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: C(=O)(NCC(=O)NCC(=O)O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C12H14N2O5/c15-10(13-7-11(16)17)6-14-12(18)19-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15)(H,14,18)(H,16,17)
• InChIKey: VFRCXEHNAFUTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetic acid
• IUPAC Traditional name: (2-{[(benzyloxy)carbonyl]amino}acetamido)acetic acid
• Synonyms: Z-Gly-Gly; N-CBZ-GLYCYLGLYCINE; N-[(Benzyloxy)carbonyl]glycylglycine; 2-(2-(((Benzyloxy)carbonyl)amino)acetamido)acetic acid

Database IDs

• CAS Number: 2566-19-0
• MDL Number: MFCD00037783
• PubChem SID: 24893004; 162064703
• PubChem CID: 95686

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.1552935
• LogD (pH = 7.4): -3.4870193
• Log P: -0.09014794
• Molar Refractivity: 64.4869 cm^3
• Polarizability: 25.12501 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.4234374
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02100217

Crystalline