[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate

C19H19N3O7 — CID 7889857

IUPAC[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
SMILESCCNC(=O)NC(=O)[C@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H19N3O7/c1-2-20-19(25)21-18(24)17(13-8-4-3-5-9-13)29-16(23)12-28-15-11-7-6-10-14(15)22(26)27/h3-11,17H,2,12H2,1H3,(H2,20,21,24,25)/t17-/m1/s1
InChIKeyOXFUSRKCLIPHTQ-QGZVFWFLSA-N
MW401.38 g/mol
LogP2.10
Rot. Bonds8

About [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 7889857) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
PubChem CID7889857
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
SMILESCCNC(=O)NC(=O)[C@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H19N3O7/c1-2-20-19(25)21-18(24)17(13-8-4-3-5-9-13)29-16(23)12-28-15-11-7-6-10-14(15)22(26)27/h3-11,17H,2,12H2,1H3,(H2,20,21,24,25)/t17-/m1/s1
InChIKeyOXFUSRKCLIPHTQ-QGZVFWFLSA-N
XLogP2.10
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7697638
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-ethoxyphenoxy)acetate
CID 7274048
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
CID 9390920
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 9412966
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55417869
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7815250
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923913
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylphenoxy)acetate
CID 7853563
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 7843330
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 7875023
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8604079

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate (CID 7889857) is [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate is CCNC(=O)NC(=O)[C@H](OC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is OXFUSRKCLIPHTQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-2-20-19(25)21-18(24)17(13-8-4-3-5-9-13)29-16(23)12-28-15-11-7-6-10-14(15)22(26)27/h3-11,17H,2,12H2,1H3,(H2,20,21,24,25)/t17-/m1/s1.
What are the key properties of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate?
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 401.38 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7889857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).