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

C11H15BrN2O3S — CID 106040443

IUPAC3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H15BrN2O3S/c1-7(10(15)16)6-14-11(17)13-5-4-8-2-3-9(12)18-8/h2-3,7H,4-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOCOPHJXVDDVZSS-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.07
Rot. Bonds6

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

3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 106040443) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
PubChem CID106040443
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H15BrN2O3S/c1-7(10(15)16)6-14-11(17)13-5-4-8-2-3-9(12)18-8/h2-3,7H,4-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOCOPHJXVDDVZSS-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 106040584
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 113363086
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 106040638
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
N-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpentanamide
CID 86918398
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-N-[(2R)-butan-2-yl]propanamide
CID 95764593
N-[2-(5-bromothiophen-2-yl)ethyl]-2,2-diphenylacetamide
CID 17415290
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]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid (CID 106040443) is 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid is CC(CNC(=O)NCCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is OCOPHJXVDDVZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-7(10(15)16)6-14-11(17)13-5-4-8-2-3-9(12)18-8/h2-3,7H,4-6H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid?
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 335.22 g/mol, XLogP of 2.07, 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]-2-methylpropanoic acid is sourced from PubChem (CID 106040443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).