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

• ChemBase ID: 297593
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: CC(C)(C)OC(=O)NCc1ccc(cc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1ccc(cc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-11-13-7-5-12(6-8-13)9-10-14(18)20-4/h5-8H,9-11H2,1-4H3,(H,17,19)
• InChIKey: XTSDOVYZEISZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]propanoate
• IUPAC Traditional name: methyl 3-(4-{[(tert-butoxycarbonyl)amino]methyl}phenyl)propanoate
• Synonyms: 3-[4-(Boc-aminomethyl)phenyl]propionic acid methyl ester; Methyl 3-[4-(1-amino-2-tert-butoxy-2-oxoethyl)phenyl]propionate; Methyl 3-[4-(Boc-aminomethyl)phenyl]propionate; 3-[4-(Boc-氨甲基)苯基]丙酸甲酯

Database IDs

• MDL Number: MFCD08064252
• PubChem SID: 180683124
• PubChem CID: 23301794

CALCULATED PROPERTIES

• Acid pKa: 14.42062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8193226
• LogD (pH = 7.4): 2.8193226
• Log P: 2.8193226
• Molar Refractivity: 80.0821 cm^3
• Polarizability: 31.413937 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否