3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid

C11H15Br2NO2S — CID 102845028

IUPAC3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1cc(Br)c(Br)s1)CC(C)C(=O)O
InChIInChI=1S/C11H15Br2NO2S/c1-3-14(5-7(2)11(15)16)6-8-4-9(12)10(13)17-8/h4,7H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyCSDPUGDJCHZZQM-UHFFFAOYSA-N
MW385.12 g/mol
LogP3.82
Rot. Bonds6

About 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid

3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 102845028) has the molecular formula C11H15Br2NO2S and a molecular weight of 385.12 g/mol. Its IUPAC name is 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID102845028
Molecular FormulaC11H15Br2NO2S
Molecular Weight385.12 g/mol
Exact Mass382.92
IUPAC Name3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1cc(Br)c(Br)s1)CC(C)C(=O)O
InChIInChI=1S/C11H15Br2NO2S/c1-3-14(5-7(2)11(15)16)6-8-4-9(12)10(13)17-8/h4,7H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyCSDPUGDJCHZZQM-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.12
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid (CID 102845028) is 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1cc(Br)c(Br)s1)CC(C)C(=O)O.
What is the InChIKey of 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is CSDPUGDJCHZZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO2S/c1-3-14(5-7(2)11(15)16)6-8-4-9(12)10(13)17-8/h4,7H,3,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid?
3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 385.12 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 102845028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).