2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-phenylpropanoic acid

• ChemBase ID: 153406
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: CC(C)C(C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)O)Cc1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O5/c1-15(2)19(24-22(28)29-14-17-11-7-4-8-12-17)20(25)23-18(21(26)27)13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)
• InChIKey: XINBRUNUJFZFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-3-phenylpropanoic acid
• Synonyms: Z-Val-Phe

Database IDs

• CAS Number: 19542-51-9
• MDL Number: MFCD00020421
• PubChem SID: 24892919; 162247545
• PubChem CID: 3808136

CALCULATED PROPERTIES

• Acid pKa: 3.8710701
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.957611
• LogD (pH = 7.4): 0.36290473
• Log P: 3.591202
• Molar Refractivity: 107.0893 cm^3
• Polarizability: 41.97167 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• 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

Product Information

• Empirical Formula (Hill Notation): C22H26N2O5