[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate

C21H25NO5 — CID 7147418

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C21H25NO5/c1-16(17-7-4-3-5-8-17)22-20(23)15-27-21(24)9-6-14-26-19-12-10-18(25-2)11-13-19/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyAFNQRDYLUXCFOP-MRXNPFEDSA-N
MW371.43 g/mol
LogP3.27
Rot. Bonds10

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 7147418) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID7147418
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C21H25NO5/c1-16(17-7-4-3-5-8-17)22-20(23)15-27-21(24)9-6-14-26-19-12-10-18(25-2)11-13-19/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyAFNQRDYLUXCFOP-MRXNPFEDSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-phenoxypropanoate
CID 9139913
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147025
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
CID 7167462
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
CID 7167460
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 3293025
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210258
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-phenoxypropanoate
CID 55366862
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-(benzhydrylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592473
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
4-(4-methoxyphenoxy)-N-(1-pyridin-3-ylethyl)butanamide
CID 51193160

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate (CID 7147418) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is AFNQRDYLUXCFOP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25NO5/c1-16(17-7-4-3-5-8-17)22-20(23)15-27-21(24)9-6-14-26-19-12-10-18(25-2)11-13-19/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 371.43 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 7147418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).