[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate

C18H19N3O5S — CID 7569882

IUPAC[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)NCCSCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c19-15-7-6-14(10-16(15)21(24)25)18(23)26-11-17(22)20-8-9-27-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12,19H2,(H,20,22)
InChIKeyFLDXKOUKOKJENG-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.38
Rot. Bonds9

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7569882) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7569882
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)NCCSCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c19-15-7-6-14(10-16(15)21(24)25)18(23)26-11-17(22)20-8-9-27-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12,19H2,(H,20,22)
InChIKeyFLDXKOUKOKJENG-UHFFFAOYSA-N
XLogP2.38
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7874743
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate
CID 7886712
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide
CID 4016425
[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619020
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7569882) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)NCCSCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is FLDXKOUKOKJENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c19-15-7-6-14(10-16(15)21(24)25)18(23)26-11-17(22)20-8-9-27-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12,19H2,(H,20,22).
What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 389.43 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7569882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).