[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate

C18H17N3O6 — CID 7775203

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H17N3O6/c1-2-19-18(24)20-16(22)15(12-7-4-3-5-8-12)27-17(23)13-9-6-10-14(11-13)21(25)26/h3-11,15H,2H2,1H3,(H2,19,20,22,24)/t15-/m0/s1
InChIKeyYCFUNQCAFOKAJV-HNNXBMFYSA-N
MW371.35 g/mol
LogP2.34
Rot. Bonds6

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate (PubChem CID 7775203) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
PubChem CID7775203
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H17N3O6/c1-2-19-18(24)20-16(22)15(12-7-4-3-5-8-12)27-17(23)13-9-6-10-14(11-13)21(25)26/h3-11,15H,2H2,1H3,(H2,19,20,22,24)/t15-/m0/s1
InChIKeyYCFUNQCAFOKAJV-HNNXBMFYSA-N
XLogP2.34
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55313095
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
CID 9390920
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 7838955
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836939
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-hydroxy-4-methylbenzoate
CID 55460171
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8604079
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-aminobenzoate
CID 7781331
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010623
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841845
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7862107
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate (CID 7775203) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate is CCNC(=O)NC(=O)[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate?
The InChIKey is YCFUNQCAFOKAJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-2-19-18(24)20-16(22)15(12-7-4-3-5-8-12)27-17(23)13-9-6-10-14(11-13)21(25)26/h3-11,15H,2H2,1H3,(H2,19,20,22,24)/t15-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate is sourced from PubChem (CID 7775203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).