3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid

C12H17BrN2O3S — CID 55007185

IUPAC3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H17BrN2O3S/c1-8(11(16)17)5-14(2)12(18)15(3)6-10-4-9(13)7-19-10/h4,7-8H,5-6H2,1-3H3,(H,16,17)
InChIKeyVGOASZBIILSEFY-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.71
Rot. Bonds5

About 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid

3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 55007185) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
PubChem CID55007185
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H17BrN2O3S/c1-8(11(16)17)5-14(2)12(18)15(3)6-10-4-9(13)7-19-10/h4,7-8H,5-6H2,1-3H3,(H,16,17)
InChIKeyVGOASZBIILSEFY-UHFFFAOYSA-N
XLogP2.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid (CID 55007185) is 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)N(C)Cc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is VGOASZBIILSEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-8(11(16)17)5-14(2)12(18)15(3)6-10-4-9(13)7-19-10/h4,7-8H,5-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid?
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 349.25 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).