3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid

C12H17BrN2O3S — CID 106040447

IUPAC3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,7-10(16)17)15-11(18)14-6-5-8-3-4-9(13)19-8/h3-4H,5-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBOKZDOCNMLHTOW-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.61
Rot. Bonds6

About 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid

3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 106040447) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID106040447
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,7-10(16)17)15-11(18)14-6-5-8-3-4-9(13)19-8/h3-4H,5-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBOKZDOCNMLHTOW-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea
CID 97227549
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 113363086
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 18073219
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 106040638
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(ethylamino)-2-methylpropanamide
CID 106048047
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5,5-dimethylhexanamide
CID 106048077
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide
CID 103808340

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid (CID 106040447) is 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)NCCc1ccc(Br)s1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is BOKZDOCNMLHTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-12(2,7-10(16)17)15-11(18)14-6-5-8-3-4-9(13)19-8/h3-4H,5-7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 349.25 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 106040447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).