2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

C20H28BrN3O6S — CID 17339000

IUPAC2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C20H28BrN3O6S/c1-20(2,3)13-5-6-15(14(21)11-13)30-12-17(26)23-24-19(31)22-16(25)7-8-18(27)29-10-9-28-4/h5-6,11H,7-10,12H2,1-4H3,(H,23,26)(H2,22,24,25,31)
InChIKeyBSQRUIYCXLUBPQ-UHFFFAOYSA-N
MW518.43 g/mol
LogP2.12
Rot. Bonds9

About 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 17339000) has the molecular formula C20H28BrN3O6S and a molecular weight of 518.43 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID17339000
Molecular FormulaC20H28BrN3O6S
Molecular Weight518.43 g/mol
Exact Mass517.09
IUPAC Name2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C20H28BrN3O6S/c1-20(2,3)13-5-6-15(14(21)11-13)30-12-17(26)23-24-19(31)22-16(25)7-8-18(27)29-10-9-28-4/h5-6,11H,7-10,12H2,1-4H3,(H,23,26)(H2,22,24,25,31)
InChIKeyBSQRUIYCXLUBPQ-UHFFFAOYSA-N
XLogP2.12
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.43
LogP ≤ 52.12
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-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338975
2-methoxyethyl 4-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338999
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933738
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4922523
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 4922470
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 17339002
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982157
(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6231391

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (CID 17339000) is 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is BSQRUIYCXLUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O6S/c1-20(2,3)13-5-6-15(14(21)11-13)30-12-17(26)23-24-19(31)22-16(25)7-8-18(27)29-10-9-28-4/h5-6,11H,7-10,12H2,1-4H3,(H,23,26)(H2,22,24,25,31).
What are the key properties of 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 518.43 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17339000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).