methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 262882
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: C(=O)(NC(C(=O)OC)Cc1ccc(cc1)O)OC(C)(C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(18)20-4)9-10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,16,19)
• InChIKey: NQIFXJSLCUJHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
• Synonyms: methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

Database IDs

• MDL Number: MFCD13195907
• PubChem SID: 164318792
• PubChem CID: 4459028

CALCULATED PROPERTIES

• Acid pKa: 9.503845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4119983
• LogD (pH = 7.4): 2.4086552
• Log P: 2.4120412
• Molar Refractivity: 76.7393 cm^3
• Polarizability: 30.215832 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.135

Product Information

• Purity: 95%