[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

C20H25N3O5S — CID 8511249

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)OCC(=O)NC(=O)NCCC(C)C)no1
InChIInChI=1S/C20H25N3O5S/c1-13(2)8-9-21-20(26)22-18(24)11-27-19(25)16-6-4-5-7-17(16)29-12-15-10-14(3)28-23-15/h4-7,10,13H,8-9,11-12H2,1-3H3,(H2,21,22,24,26)
InChIKeyRMSXHWNSAJRUQF-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.30
Rot. Bonds9

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (PubChem CID 8511249) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
PubChem CID8511249
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)OCC(=O)NC(=O)NCCC(C)C)no1
InChIInChI=1S/C20H25N3O5S/c1-13(2)8-9-21-20(26)22-18(24)11-27-19(25)16-6-4-5-7-17(16)29-12-15-10-14(3)28-23-15/h4-7,10,13H,8-9,11-12H2,1-3H3,(H2,21,22,24,26)
InChIKeyRMSXHWNSAJRUQF-UHFFFAOYSA-N
XLogP3.30
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511319
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510802
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647449
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733749
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2627819
[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511492
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511008
(2,3-difluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9380927
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691716
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2487293
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611623

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (CID 8511249) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is Cc1cc(CSc2ccccc2C(=O)OCC(=O)NC(=O)NCCC(C)C)no1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The InChIKey is RMSXHWNSAJRUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-13(2)8-9-21-20(26)22-18(24)11-27-19(25)16-6-4-5-7-17(16)29-12-15-10-14(3)28-23-15/h4-7,10,13H,8-9,11-12H2,1-3H3,(H2,21,22,24,26).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate has a molecular weight of 419.50 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 8511249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).