2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate

C23H27N3O4S — CID 17197716

IUPAC2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCC(C)NC(=O)c1cccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)c1
InChIInChI=1S/C23H27N3O4S/c1-16(2)24-22(29)18-9-6-10-19(15-18)25-23(31)26-20(27)11-12-21(28)30-14-13-17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,24,29)(H2,25,26,27,31)
InChIKeySZKZFPLQWFFHQB-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.20
Rot. Bonds9

About 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate

2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate (PubChem CID 17197716) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Name2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
PubChem CID17197716
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCC(C)NC(=O)c1cccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)c1
InChIInChI=1S/C23H27N3O4S/c1-16(2)24-22(29)18-9-6-10-19(15-18)25-23(31)26-20(27)11-12-21(28)30-14-13-17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,24,29)(H2,25,26,27,31)
InChIKeySZKZFPLQWFFHQB-UHFFFAOYSA-N
XLogP3.20
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252546
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26169286
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26159923
2-methoxyethyl 4-oxo-4-[3-(1-phenylethylcarbamoyl)anilino]butanoate
CID 43877852
3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17079900
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The IUPAC name of 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate (CID 17197716) is 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate is CC(C)NC(=O)c1cccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The InChIKey is SZKZFPLQWFFHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16(2)24-22(29)18-9-6-10-19(15-18)25-23(31)26-20(27)11-12-21(28)30-14-13-17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,24,29)(H2,25,26,27,31).
What are the key properties of 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate?
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate has a molecular weight of 441.55 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17197716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).