3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid

C11H15BrN2O3S — CID 54984431

IUPAC3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C11H15BrN2O3S/c1-7(3-10(15)16)13-11(17)14(2)5-9-4-8(12)6-18-9/h4,6-7H,3,5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyQXBXGOIUAGKKJE-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.52
Rot. Bonds5

About 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid

3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid (PubChem CID 54984431) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
PubChem CID54984431
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C11H15BrN2O3S/c1-7(3-10(15)16)13-11(17)14(2)5-9-4-8(12)6-18-9/h4,6-7H,3,5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyQXBXGOIUAGKKJE-UHFFFAOYSA-N
XLogP2.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
The IUPAC name of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid (CID 54984431) is 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
The InChIKey is QXBXGOIUAGKKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-7(3-10(15)16)13-11(17)14(2)5-9-4-8(12)6-18-9/h4,6-7H,3,5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid has a molecular weight of 335.22 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 54984431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).