2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetamido]-4-methylpentanoic acid

• ChemBase ID: 132472
• Molecular Formular: C18H25N3O6
• Molecular Mass: 379.4076
• Monoisotopic Mass: 379.17433554
• SMILES: CC(C)CC(C(=O)O)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C18H25N3O6/c1-12(2)8-14(17(24)25)21-16(23)10-19-15(22)9-20-18(26)27-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,22)(H,20,26)(H,21,23)(H,24,25)
• InChIKey: BXYXLQLWQBOEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetamido]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetamido]-4-methylpentanoic acid
• Synonyms: Z-Gly-Gly-Leu

Database IDs

• CAS Number: 13347-77-8
• MDL Number: MFCD00038304
• PubChem SID: 24893063; 162226749
• PubChem CID: 297862

CALCULATED PROPERTIES

• Acid pKa: 3.927328
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.95192254
• LogD (pH = 7.4): -2.5718172
• Log P: 0.6274432
• Molar Refractivity: 95.4579 cm^3
• Polarizability: 37.370895 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - C8501

Amino Acid Sequence
Z-Gly-Gly-Leu