3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate

C24H29N3O4S — CID 17187712

IUPAC3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H29N3O4S/c1-2-8-21(28)25-19-12-6-13-20(17-19)26-24(32)27-22(29)14-15-23(30)31-16-7-11-18-9-4-3-5-10-18/h3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H,25,28)(H2,26,27,29,32)
InChIKeySXECUYSVMCAENH-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.19
Rot. Bonds11

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

3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17187712) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17187712
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C24H29N3O4S/c1-2-8-21(28)25-19-12-6-13-20(17-19)26-24(32)27-22(29)14-15-23(30)31-16-7-11-18-9-4-3-5-10-18/h3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H,25,28)(H2,26,27,29,32)
InChIKeySXECUYSVMCAENH-UHFFFAOYSA-N
XLogP4.19
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17079900
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26159923
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26169286
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
2-methoxyethyl 4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]butanoate
CID 17235638

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17187712) is 3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate is CCCC(=O)Nc1cccc(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is SXECUYSVMCAENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-2-8-21(28)25-19-12-6-13-20(17-19)26-24(32)27-22(29)14-15-23(30)31-16-7-11-18-9-4-3-5-10-18/h3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H,25,28)(H2,26,27,29,32).
What are the key properties of 3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 455.58 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17187712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).