[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate

C20H21N3O7 — CID 9390920

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(OCC)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O7/c1-3-21-20(26)22-18(24)17(13-8-6-5-7-9-13)30-19(25)14-10-11-16(29-4-2)15(12-14)23(27)28/h5-12,17H,3-4H2,1-2H3,(H2,21,22,24,26)/t17-/m0/s1
InChIKeyJTFDBXCKINCYHX-KRWDZBQOSA-N
MW415.40 g/mol
LogP2.74
Rot. Bonds8

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9390920) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9390920
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(OCC)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O7/c1-3-21-20(26)22-18(24)17(13-8-6-5-7-9-13)30-19(25)14-10-11-16(29-4-2)15(12-14)23(27)28/h5-12,17H,3-4H2,1-2H3,(H2,21,22,24,26)/t17-/m0/s1
InChIKeyJTFDBXCKINCYHX-KRWDZBQOSA-N
XLogP2.74
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.74
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

[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
CID 46809191
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55313095
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 7889857
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8604079
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-hydroxy-4-methylbenzoate
CID 55460171
[(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
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7862107
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841845
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate (CID 9390920) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate is CCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(OCC)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is JTFDBXCKINCYHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-3-21-20(26)22-18(24)17(13-8-6-5-7-9-13)30-19(25)14-10-11-16(29-4-2)15(12-14)23(27)28/h5-12,17H,3-4H2,1-2H3,(H2,21,22,24,26)/t17-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 415.40 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9390920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).