2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate

C18H25N3O5S — CID 17338904

IUPAC2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C18H25N3O5S/c1-12(2)19-17(24)13-6-4-5-7-14(13)20-18(27)21-15(22)8-9-16(23)26-11-10-25-3/h4-7,12H,8-11H2,1-3H3,(H,19,24)(H2,20,21,22,27)
InChIKeyMZYBLKVSMRJWCN-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.61
Rot. Bonds9

About 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate

2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate (PubChem CID 17338904) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
PubChem CID17338904
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C18H25N3O5S/c1-12(2)19-17(24)13-6-4-5-7-14(13)20-18(27)21-15(22)8-9-16(23)26-11-10-25-3/h4-7,12H,8-11H2,1-3H3,(H,19,24)(H2,20,21,22,27)
InChIKeyMZYBLKVSMRJWCN-UHFFFAOYSA-N
XLogP1.61
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4935286
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862
propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4933629
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
2-methoxyethyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 17339136
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483
methyl 3-oxo-3-[2-(propan-2-ylcarbamoyl)anilino]propanoate
CID 28638001
3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934795
2-methoxyethyl 4-[2-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17339119
2-(3-aminopropanoylamino)-N-propan-2-ylbenzamide
CID 119279299
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
methyl 4-[[2-[(4-anilinophenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4942197

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The IUPAC name of 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate (CID 17338904) is 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)C.
What is the InChIKey of 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The InChIKey is MZYBLKVSMRJWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-12(2)19-17(24)13-6-4-5-7-14(13)20-18(27)21-15(22)8-9-16(23)26-11-10-25-3/h4-7,12H,8-11H2,1-3H3,(H,19,24)(H2,20,21,22,27).
What are the key properties of 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate?
2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate has a molecular weight of 395.48 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17338904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).