ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate

C26H35NO6 — CID 78023498

IUPACethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCC(NC(=O)OC(C)(C)C)c2ccccc2)cc1)OCC
InChIInChI=1S/C26H35NO6/c1-6-30-23(24(28)31-7-2)17-19-13-15-21(16-14-19)32-18-22(20-11-9-8-10-12-20)27-25(29)33-26(3,4)5/h8-16,22-23H,6-7,17-18H2,1-5H3,(H,27,29)
InChIKeyGZBLNYNWVQWEHJ-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.84
Rot. Bonds11

About ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate (PubChem CID 78023498) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate
PubChem CID78023498
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Nameethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCC(NC(=O)OC(C)(C)C)c2ccccc2)cc1)OCC
InChIInChI=1S/C26H35NO6/c1-6-30-23(24(28)31-7-2)17-19-13-15-21(16-14-19)32-18-22(20-11-9-8-10-12-20)27-25(29)33-26(3,4)5/h8-16,22-23H,6-7,17-18H2,1-5H3,(H,27,29)
InChIKeyGZBLNYNWVQWEHJ-UHFFFAOYSA-N
XLogP4.84
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
ethyl 2-[2-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 123923454
tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate
CID 157427417
ethyl 2-ethoxy-3-[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate
CID 118902202
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
(2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoic acid;ethyl (2S)-2-ethoxy-3-[4-[(2R)-2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate
CID 161481427
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086154
[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate (CID 78023498) is ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCC(NC(=O)OC(C)(C)C)c2ccccc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate?
The InChIKey is GZBLNYNWVQWEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-6-30-23(24(28)31-7-2)17-19-13-15-21(16-14-19)32-18-22(20-11-9-8-10-12-20)27-25(29)33-26(3,4)5/h8-16,22-23H,6-7,17-18H2,1-5H3,(H,27,29).
What are the key properties of ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate has a molecular weight of 457.57 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate is sourced from PubChem (CID 78023498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).