[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

C17H22N2O5S — CID 55357340

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O5S/c1-5-18(10-12(2)3)16(20)11-24-17(21)13(4)25-15-8-6-14(7-9-15)19(22)23/h6-9,13H,2,5,10-11H2,1,3-4H3
InChIKeyDESULUNKYYIGNO-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.04
Rot. Bonds9

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 55357340) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
PubChem CID55357340
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O5S/c1-5-18(10-12(2)3)16(20)11-24-17(21)13(4)25-15-8-6-14(7-9-15)19(22)23/h6-9,13H,2,5,10-11H2,1,3-4H3
InChIKeyDESULUNKYYIGNO-UHFFFAOYSA-N
XLogP3.04
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35965277
N-ethyl-N-(2-methylprop-2-enyl)-2-(4-nitrophenyl)acetamide
CID 134013284
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55311618
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357293
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357430
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55672861
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357197
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 134061563
N-ethyl-N-(2-methylprop-2-enyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84603998
2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate
CID 42915895

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (CID 55357340) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is C=C(C)CN(CC)C(=O)COC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is DESULUNKYYIGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-5-18(10-12(2)3)16(20)11-24-17(21)13(4)25-15-8-6-14(7-9-15)19(22)23/h6-9,13H,2,5,10-11H2,1,3-4H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 366.44 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 55357340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).