[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C17H16N2O5S — CID 7806746

IUPAC[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5S/c1-12(25-15-8-3-2-4-9-15)17(21)24-11-16(20)18-13-6-5-7-14(10-13)19(22)23/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyANKVAKIGKROIJB-LBPRGKRZSA-N
MW360.39 g/mol
LogP3.26
Rot. Bonds7

About [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806746) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806746
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5S/c1-12(25-15-8-3-2-4-9-15)17(21)24-11-16(20)18-13-6-5-7-14(10-13)19(22)23/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyANKVAKIGKROIJB-LBPRGKRZSA-N
XLogP3.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.26
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-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357430
methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
CID 55357429
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2583004
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905849
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357293

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806746) is [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is ANKVAKIGKROIJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-12(25-15-8-3-2-4-9-15)17(21)24-11-16(20)18-13-6-5-7-14(10-13)19(22)23/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 360.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).