[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

C19H19N3O6S — CID 55357197

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H19N3O6S/c1-13(29-16-9-7-15(8-10-16)22(26)27)18(24)28-12-17(23)21-19(25)20-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,20,21,23,25)
InChIKeyAKRAGTSFXDPYJT-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.64
Rot. Bonds8

About [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 55357197) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
PubChem CID55357197
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H19N3O6S/c1-13(29-16-9-7-15(8-10-16)22(26)27)18(24)28-12-17(23)21-19(25)20-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,20,21,23,25)
InChIKeyAKRAGTSFXDPYJT-UHFFFAOYSA-N
XLogP2.64
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.64
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

[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357258
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622462
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357430
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357293
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2640171
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806754
methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
CID 55357429
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357343
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276
(2R)-N-(benzylcarbamoyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740706

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (CID 55357197) is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is AKRAGTSFXDPYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-13(29-16-9-7-15(8-10-16)22(26)27)18(24)28-12-17(23)21-19(25)20-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,20,21,23,25).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 417.44 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 55357197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).