3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid

C11H16BrNO2S — CID 102845105

IUPAC3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCc1sc(CN(C)CC(C)C(=O)O)cc1Br
InChIInChI=1S/C11H16BrNO2S/c1-7(11(14)15)5-13(3)6-9-4-10(12)8(2)16-9/h4,7H,5-6H2,1-3H3,(H,14,15)
InChIKeyGZHSDURNNCDZEK-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.97
Rot. Bonds5

About 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid

3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 102845105) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID102845105
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCc1sc(CN(C)CC(C)C(=O)O)cc1Br
InChIInChI=1S/C11H16BrNO2S/c1-7(11(14)15)5-13(3)6-9-4-10(12)8(2)16-9/h4,7H,5-6H2,1-3H3,(H,14,15)
InChIKeyGZHSDURNNCDZEK-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845049
3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046994
3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 102845028
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
2-methyl-3-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propanoic acid
CID 115219486
3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 79701588
2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid
CID 102841283
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 122046908
3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122047013
3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115219485
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845011

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid (CID 102845105) is 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid is Cc1sc(CN(C)CC(C)C(=O)O)cc1Br.
What is the InChIKey of 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is GZHSDURNNCDZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-7(11(14)15)5-13(3)6-9-4-10(12)8(2)16-9/h4,7H,5-6H2,1-3H3,(H,14,15).
What are the key properties of 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 306.23 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 102845105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).