[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

C20H22N2O5S — CID 7992311

IUPAC[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5S/c1-13(2)15-8-10-16(11-9-15)21-20(24)14(3)27-19(23)12-28-18-7-5-4-6-17(18)22(25)26/h4-11,13-14H,12H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyJSFTUKLEPGLSHW-CQSZACIVSA-N
MW402.47 g/mol
LogP4.38
Rot. Bonds8

About [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992311) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992311
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5S/c1-13(2)15-8-10-16(11-9-15)21-20(24)14(3)27-19(23)12-28-18-7-5-4-6-17(18)22(25)26/h4-11,13-14H,12H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyJSFTUKLEPGLSHW-CQSZACIVSA-N
XLogP4.38
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.38
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

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946290
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605122
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605121
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765758
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355052
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795760
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] propanoate
CID 7851287
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765865

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992311) is [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is CC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is JSFTUKLEPGLSHW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13(2)15-8-10-16(11-9-15)21-20(24)14(3)27-19(23)12-28-18-7-5-4-6-17(18)22(25)26/h4-11,13-14H,12H2,1-3H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 402.47 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).