[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

C19H20N2O5S — CID 7132181

IUPAC[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCN(C(=O)[C@@H](C)OC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H20N2O5S/c1-3-20(15-7-5-4-6-8-15)19(23)14(2)26-18(22)13-27-17-11-9-16(10-12-17)21(24)25/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyYUJJVDRZOURSFT-CQSZACIVSA-N
MW388.45 g/mol
LogP3.67
Rot. Bonds8

About [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132181) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132181
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCN(C(=O)[C@@H](C)OC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H20N2O5S/c1-3-20(15-7-5-4-6-8-15)19(23)14(2)26-18(22)13-27-17-11-9-16(10-12-17)21(24)25/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyYUJJVDRZOURSFT-CQSZACIVSA-N
XLogP3.67
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
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

[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132329
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide
CID 7865970
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132145
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 2541898
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 25162888
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686555
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2674348

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132181) is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is CCN(C(=O)[C@@H](C)OC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is YUJJVDRZOURSFT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-3-20(15-7-5-4-6-8-15)19(23)14(2)26-18(22)13-27-17-11-9-16(10-12-17)21(24)25/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 388.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).