3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid

C12H18BrNO2S — CID 107355391

IUPAC3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1cc(Br)cs1
InChIInChI=1S/C12H18BrNO2S/c1-4-14(6-8(2)12(15)16)9(3)11-5-10(13)7-17-11/h5,7-9H,4,6H2,1-3H3,(H,15,16)
InChIKeyYORTULYDGMVJHU-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.61
Rot. Bonds6

About 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid

3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid (PubChem CID 107355391) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid
PubChem CID107355391
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1cc(Br)cs1
InChIInChI=1S/C12H18BrNO2S/c1-4-14(6-8(2)12(15)16)9(3)11-5-10(13)7-17-11/h5,7-9H,4,6H2,1-3H3,(H,15,16)
InChIKeyYORTULYDGMVJHU-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid
CID 65060825
3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65060726
1-(4-bromothiophen-2-yl)-N-ethyl-N-(piperidin-4-ylmethyl)ethanamine
CID 107355045
2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid
CID 54595909
4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 116918430
3-[ethyl(1-naphthalen-1-ylethyl)amino]-2-methylpropanoic acid
CID 65060972
3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 65062094
2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid
CID 107355380
3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65061561
4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220647
(2R)-2-(4-bromothiophen-2-yl)-2-(2-hydroxyethylamino)acetic acid
CID 95866465
3-[ethyl-(2-methyl-1-phenylpropyl)amino]-2-methylpropanoic acid
CID 65061408

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid (CID 107355391) is 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(C)c1cc(Br)cs1.
What is the InChIKey of 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is YORTULYDGMVJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-4-14(6-8(2)12(15)16)9(3)11-5-10(13)7-17-11/h5,7-9H,4,6H2,1-3H3,(H,15,16).
What are the key properties of 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid?
3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 320.25 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107355391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).