2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid

C12H17BrN2O3S — CID 79804249

IUPAC2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C12H17BrN2O3S/c1-3-12(4-2,10(16)17)15-11(18)14-7-8-5-6-9(13)19-8/h5-6H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKAUMJLYGBRBEKX-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.95
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid

2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid (PubChem CID 79804249) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid
PubChem CID79804249
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C12H17BrN2O3S/c1-3-12(4-2,10(16)17)15-11(18)14-7-8-5-6-9(13)19-8/h5-6H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKAUMJLYGBRBEKX-UHFFFAOYSA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 18073219
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768
2-[(5-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 78969414
2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 61265834
3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835040
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106110225
2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid
CID 62740253
N-[(5-bromothiophen-2-yl)methyl]-2-(tert-butylamino)acetamide
CID 49488269
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
CID 115138552
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 61165377

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid (CID 79804249) is 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)NCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid?
The InChIKey is KAUMJLYGBRBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-3-12(4-2,10(16)17)15-11(18)14-7-8-5-6-9(13)19-8/h5-6H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid?
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid has a molecular weight of 349.25 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79804249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).