[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

C19H20N2O5S — CID 7654979

IUPAC[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O5S/c1-4-13-5-8-15(9-6-13)20-18(22)12(2)26-19(23)14-7-10-17(27-3)16(11-14)21(24)25/h5-12H,4H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyNUJBFRZHDMGYNL-GFCCVEGCSA-N
MW388.45 g/mol
LogP4.06
Rot. Bonds7

About [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7654979) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7654979
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O5S/c1-4-13-5-8-15(9-6-13)20-18(22)12(2)26-19(23)14-7-10-17(27-3)16(11-14)21(24)25/h5-12H,4H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyNUJBFRZHDMGYNL-GFCCVEGCSA-N
XLogP4.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.06
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

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7939479
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361792
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678417
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972547

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (CID 7654979) is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is NUJBFRZHDMGYNL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-4-13-5-8-15(9-6-13)20-18(22)12(2)26-19(23)14-7-10-17(27-3)16(11-14)21(24)25/h5-12H,4H2,1-3H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 388.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7654979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).