[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate

C18H18N2O5S — CID 7843622

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
SMILESC[C@@H](OC(=O)CCSc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5S/c1-13(18(22)19-15-9-5-6-10-16(15)20(23)24)25-17(21)11-12-26-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,19,22)/t13-/m1/s1
InChIKeyPFGISVNIBMUXFY-CYBMUJFWSA-N
MW374.42 g/mol
LogP3.65
Rot. Bonds8

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate (PubChem CID 7843622) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
PubChem CID7843622
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
SMILESC[C@@H](OC(=O)CCSc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5S/c1-13(18(22)19-15-9-5-6-10-16(15)20(23)24)25-17(21)11-12-26-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,19,22)/t13-/m1/s1
InChIKeyPFGISVNIBMUXFY-CYBMUJFWSA-N
XLogP3.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.65
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-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795760
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579689
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821803
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139404
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196372
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate (CID 7843622) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate is C[C@@H](OC(=O)CCSc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
The InChIKey is PFGISVNIBMUXFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-13(18(22)19-15-9-5-6-10-16(15)20(23)24)25-17(21)11-12-26-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,19,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate has a molecular weight of 374.42 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 7843622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).