[2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate

C18H26N2O5S — CID 7791969

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
SMILESCC(C)CCSc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O5S/c1-12(2)8-9-26-15-7-6-13(10-14(15)20(23)24)17(22)25-11-16(21)19-18(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3,(H,19,21)
InChIKeyPNKMUYGPENHESP-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.80
Rot. Bonds8

About [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate

[2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate (PubChem CID 7791969) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
PubChem CID7791969
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
SMILESCC(C)CCSc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O5S/c1-12(2)8-9-26-15-7-6-13(10-14(15)20(23)24)17(22)25-11-16(21)19-18(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3,(H,19,21)
InChIKeyPNKMUYGPENHESP-UHFFFAOYSA-N
XLogP3.80
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.80
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

[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
CID 8978187
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate (CID 7791969) is [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate is CC(C)CCSc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate?
The InChIKey is PNKMUYGPENHESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-12(2)8-9-26-15-7-6-13(10-14(15)20(23)24)17(22)25-11-16(21)19-18(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3,(H,19,21).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate?
[2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate has a molecular weight of 382.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate is sourced from PubChem (CID 7791969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).