2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-4-methylpentanoic acid

• ChemBase ID: 132761
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: CC(C)CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C23H28N2O5/c1-16(2)13-20(22(27)28)24-21(26)19(14-17-9-5-3-6-10-17)25-23(29)30-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)
• InChIKey: IBOXOGVHBFUSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-4-methylpentanoic acid
• Synonyms: Z-Phe-Leu

Database IDs

• CAS Number: 4313-73-9
• MDL Number: MFCD00038301
• PubChem SID: 162227038; 24892360
• PubChem CID: 333351

CALCULATED PROPERTIES

• Acid pKa: 3.8788087
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.33169
• LogD (pH = 7.4): 0.73340636
• Log P: 3.957817
• Molar Refractivity: 111.7673 cm^3
• Polarizability: 43.80897 Å^3
• Polar Surface Area: 104.73 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 - C1141

Amino Acid Sequence
Z-Phe-Leu