[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

C17H25N3O6S2 — CID 55324138

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCCCNC(=O)NC(=O)COC(=O)C(CCSC)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25N3O6S2/c1-3-10-18-17(23)19-15(21)12-26-16(22)14(9-11-27-2)20-28(24,25)13-7-5-4-6-8-13/h4-8,14,20H,3,9-12H2,1-2H3,(H2,18,19,21,23)
InChIKeyDEGWRHSXFCCILQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP0.87
Rot. Bonds11

About [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 55324138) has the molecular formula C17H25N3O6S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID55324138
Molecular FormulaC17H25N3O6S2
Molecular Weight431.54 g/mol
Exact Mass431.12
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCCCNC(=O)NC(=O)COC(=O)C(CCSC)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25N3O6S2/c1-3-10-18-17(23)19-15(21)12-26-16(22)14(9-11-27-2)20-28(24,25)13-7-5-4-6-8-13/h4-8,14,20H,3,9-12H2,1-2H3,(H2,18,19,21,23)
InChIKeyDEGWRHSXFCCILQ-UHFFFAOYSA-N
XLogP0.87
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982765
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 2409511
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324115
2-(benzenesulfonamido)-N,N-diethyl-4-methylsulfanylbutanamide
CID 51149693
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55539274
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55420250
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4685879

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 55324138) is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is CCCNC(=O)NC(=O)COC(=O)C(CCSC)NS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is DEGWRHSXFCCILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S2/c1-3-10-18-17(23)19-15(21)12-26-16(22)14(9-11-27-2)20-28(24,25)13-7-5-4-6-8-13/h4-8,14,20H,3,9-12H2,1-2H3,(H2,18,19,21,23).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 431.54 g/mol, XLogP of 0.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 55324138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).