3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C24H29N3O5S — CID 17218457

IUPAC3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C24H29N3O5S/c1-31-17-15-25-23(30)19-9-11-20(12-10-19)26-24(33)27-21(28)13-14-22(29)32-16-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12H,5,8,13-17H2,1H3,(H,25,30)(H2,26,27,28,33)
InChIKeyDDTPFLYWLQEXAF-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.83
Rot. Bonds12

About 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17218457) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17218457
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C24H29N3O5S/c1-31-17-15-25-23(30)19-9-11-20(12-10-19)26-24(33)27-21(28)13-14-22(29)32-16-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12H,5,8,13-17H2,1H3,(H,25,30)(H2,26,27,28,33)
InChIKeyDDTPFLYWLQEXAF-UHFFFAOYSA-N
XLogP2.83
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.83
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

3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934609
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17218457) is 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is COCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is DDTPFLYWLQEXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-31-17-15-25-23(30)19-9-11-20(12-10-19)26-24(33)27-21(28)13-14-22(29)32-16-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12H,5,8,13-17H2,1H3,(H,25,30)(H2,26,27,28,33).
What are the key properties of 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 471.58 g/mol, XLogP of 2.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17218457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).