[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate

C18H18N2O6 — CID 7770587

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
SMILESC[C@H](NC(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O6/c1-13(14-5-3-2-4-6-14)19-17(21)11-26-18(22)12-25-16-9-7-15(8-10-16)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyQIUZTWVTCRPJRE-ZDUSSCGKSA-N
MW358.35 g/mol
LogP2.39
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770587) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
PubChem CID7770587
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
SMILESC[C@H](NC(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O6/c1-13(14-5-3-2-4-6-14)19-17(21)11-26-18(22)12-25-16-9-7-15(8-10-16)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyQIUZTWVTCRPJRE-ZDUSSCGKSA-N
XLogP2.39
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7769987
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 8579581
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 2479585
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140711
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7816643
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-phenoxypropanoate
CID 9139913
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528054
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate (CID 7770587) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate is C[C@H](NC(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is QIUZTWVTCRPJRE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-13(14-5-3-2-4-6-14)19-17(21)11-26-18(22)12-25-16-9-7-15(8-10-16)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 358.35 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).