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

C18H18N2O6S — CID 8946053

IUPAC[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6S/c1-12(18(22)19-13-7-9-14(25-2)10-8-13)26-17(21)11-27-16-6-4-3-5-15(16)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyGUOBBCSHBPNABB-GFCCVEGCSA-N
MW390.42 g/mol
LogP3.27
Rot. Bonds8

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

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 8946053) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID8946053
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6S/c1-12(18(22)19-13-7-9-14(25-2)10-8-13)26-17(21)11-27-16-6-4-3-5-15(16)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyGUOBBCSHBPNABB-GFCCVEGCSA-N
XLogP3.27
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946290
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795760
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
[(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-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46623823
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355052
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55422209

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (CID 8946053) is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is COc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is GUOBBCSHBPNABB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-12(18(22)19-13-7-9-14(25-2)10-8-13)26-17(21)11-27-16-6-4-3-5-15(16)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 390.42 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 8946053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).