phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate

C17H23NO5 — CID 57134077

IUPACphenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CNCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)11-18-10-9-15(20)22-12-14(19)13-7-5-4-6-8-13/h4-8,18H,9-12H2,1-3H3
InChIKeyWIMSDAHZOVKCPP-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.73
Rot. Bonds8

About phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate

phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate (PubChem CID 57134077) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Namephenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
PubChem CID57134077
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namephenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CNCCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)11-18-10-9-15(20)22-12-14(19)13-7-5-4-6-8-13/h4-8,18H,9-12H2,1-3H3
InChIKeyWIMSDAHZOVKCPP-UHFFFAOYSA-N
XLogP1.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-anilinoethylamino)acetate
CID 69347294
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
tert-butyl 2-(2-phenoxyethylamino)acetate
CID 60676799
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
CID 19132591
phenacyl (3R)-3-hydroxy-3-methylpentanoate
CID 14663335

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate?
The IUPAC name of phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate (CID 57134077) is phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate.
What is the SMILES notation for phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate?
The canonical SMILES for phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate is CC(C)(C)OC(=O)CNCCC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate?
The InChIKey is WIMSDAHZOVKCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)11-18-10-9-15(20)22-12-14(19)13-7-5-4-6-8-13/h4-8,18H,9-12H2,1-3H3.
What are the key properties of phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate?
phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate has a molecular weight of 321.37 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 57134077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).