2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate

C19H27N3O6S — CID 17338934

IUPAC2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C19H27N3O6S/c1-13(2)14-4-6-15(7-5-14)28-12-17(24)21-22-19(29)20-16(23)8-9-18(25)27-11-10-26-3/h4-7,13H,8-12H2,1-3H3,(H,21,24)(H2,20,22,23,29)
InChIKeyOGGPVAULTZIZEQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.18
Rot. Bonds10

About 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate

2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate (PubChem CID 17338934) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
PubChem CID17338934
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C19H27N3O6S/c1-13(2)14-4-6-15(7-5-14)28-12-17(24)21-22-19(29)20-16(23)8-9-18(25)27-11-10-26-3/h4-7,13H,8-12H2,1-3H3,(H,21,24)(H2,20,22,23,29)
InChIKeyOGGPVAULTZIZEQ-UHFFFAOYSA-N
XLogP1.18
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338999
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933687
2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 17339019
2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338975
4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4505373
3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17133916
5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17357658
2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3302665
2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17339000
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
CID 4928162

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate?
The IUPAC name of 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate (CID 17338934) is 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate.
What is the SMILES notation for 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate?
The canonical SMILES for 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate is COCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate?
The InChIKey is OGGPVAULTZIZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-13(2)14-4-6-15(7-5-14)28-12-17(24)21-22-19(29)20-16(23)8-9-18(25)27-11-10-26-3/h4-7,13H,8-12H2,1-3H3,(H,21,24)(H2,20,22,23,29).
What are the key properties of 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate?
2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate has a molecular weight of 425.51 g/mol, XLogP of 1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate is sourced from PubChem (CID 17338934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).