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

C28H30N2O4S — CID 17133389

IUPAC2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C28H30N2O4S/c31-26(16-17-27(32)34-20-18-23-11-5-2-6-12-23)30-28(35)29-24-14-7-15-25(21-24)33-19-8-13-22-9-3-1-4-10-22/h1-7,9-12,14-15,21H,8,13,16-20H2,(H2,29,30,31,35)
InChIKeyIKYXEBVECLAJQP-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.08
Rot. Bonds12

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

2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate (PubChem CID 17133389) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Name2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
PubChem CID17133389
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C28H30N2O4S/c31-26(16-17-27(32)34-20-18-23-11-5-2-6-12-23)30-28(35)29-24-14-7-15-25(21-24)33-19-8-13-22-9-3-1-4-10-22/h1-7,9-12,14-15,21H,8,13,16-20H2,(H2,29,30,31,35)
InChIKeyIKYXEBVECLAJQP-UHFFFAOYSA-N
XLogP5.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.08
H-Bond Donors ≤ 52
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-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17079900
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate
CID 17123549
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26169286
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate?
The IUPAC name of 2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate (CID 17133389) is 2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for 2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for 2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate is O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate?
The InChIKey is IKYXEBVECLAJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c31-26(16-17-27(32)34-20-18-23-11-5-2-6-12-23)30-28(35)29-24-14-7-15-25(21-24)33-19-8-13-22-9-3-1-4-10-22/h1-7,9-12,14-15,21H,8,13,16-20H2,(H2,29,30,31,35).
What are the key properties of 2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate?
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate has a molecular weight of 490.63 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17133389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).