methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido)-3-hydroxypropanoate

• ChemBase ID: 132544
• Molecular Formular: C21H24N2O7
• Molecular Mass: 416.42446
• Monoisotopic Mass: 416.15835112
• SMILES: COC(=O)C(CO)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OCC(C(=O)OC)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H24N2O7/c1-29-20(27)18(12-24)22-19(26)17(11-14-7-9-16(25)10-8-14)23-21(28)30-13-15-5-3-2-4-6-15/h2-10,17-18,24-25H,11-13H2,1H3,(H,22,26)(H,23,28)
• InChIKey: UVWDERLOWWHARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido)-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido)-3-hydroxypropanoate
• Synonyms: Z-Tyr-Ser methyl ester

Database IDs

• CAS Number: 15364-45-1
• MDL Number: MFCD00057789
• PubChem SID: 24892285; 162226821
• PubChem CID: 4064325

CALCULATED PROPERTIES

• Acid pKa: 9.501148
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4990827
• LogD (pH = 7.4): 1.4957209
• Log P: 1.4991257
• Molar Refractivity: 106.3874 cm^3
• Polarizability: 41.67075 Å^3
• Polar Surface Area: 134.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C