ethyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 293560
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: O=C(OCC)[C@@H](NC(=O)OCc1ccccc1)Cc1ccc(O)cc1
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H21NO5/c1-2-24-18(22)17(12-14-8-10-16(21)11-9-14)20-19(23)25-13-15-6-4-3-5-7-15/h3-11,17,21H,2,12-13H2,1H3,(H,20,23)/t17-/m0/s1
• InChIKey: HDKMHRCLLPAOCC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
• Synonyms: (S)-Ethyl 2-(((benzyloxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoate

Database IDs

• CAS Number: 16679-94-0
• MDL Number: MFCD00191167
• PubChem SID: 180679091
• PubChem CID: 11824085

CALCULATED PROPERTIES

• Acid pKa: 9.503841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4393198
• LogD (pH = 7.4): 3.4359765
• Log P: 3.4393625
• Molar Refractivity: 92.2949 cm^3
• Polarizability: 36.091652 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%