3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid

C12H15Br2NO3S — CID 113263257

IUPAC3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)c1cc(Br)sc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C12H15Br2NO3S/c1-11(2,10(17)18)12(3,4)15-9(16)6-5-7(13)19-8(6)14/h5H,1-4H3,(H,15,16)(H,17,18)
InChIKeyOHEXVCLSDPZWJO-UHFFFAOYSA-N
MW413.13 g/mol
LogP3.89
Rot. Bonds4

About 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid

3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 113263257) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID113263257
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC Name3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)c1cc(Br)sc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C12H15Br2NO3S/c1-11(2,10(17)18)12(3,4)15-9(16)6-5-7(13)19-8(6)14/h5H,1-4H3,(H,15,16)(H,17,18)
InChIKeyOHEXVCLSDPZWJO-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-2,4-dimethylpentan-2-yl)-2,5-dibromothiophene-3-carboxamide
CID 103807196
1-(2,5-dibromothiophen-3-yl)-2,2-dimethylpropan-1-one
CID 43167377
N-(1-amino-2-cyclopropylpropan-2-yl)-2,5-dibromothiophene-3-carboxamide;hydrochloride
CID 119575026
2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide
CID 107965106
N-(2-amino-2-oxoethyl)-2,5-dibromothiophene-3-carboxamide
CID 103673208
2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 65261315
3-[(2,4-dichlorobenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261533
2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)thiophene-3-carboxamide
CID 114177005
3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 81362189
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
4-[(2,5-dibromothiophene-3-carbonyl)amino]pentanoic acid
CID 103932811
2,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 103881099

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid (CID 113263257) is 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)c1cc(Br)sc1Br)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is OHEXVCLSDPZWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c1-11(2,10(17)18)12(3,4)15-9(16)6-5-7(13)19-8(6)14/h5H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 413.13 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 113263257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).