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

C10H13BrN2O3S — CID 54984333

IUPAC3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NCCC(=O)O
InChIInChI=1S/C10H13BrN2O3S/c1-13(5-8-4-7(11)6-17-8)10(16)12-3-2-9(14)15/h4,6H,2-3,5H2,1H3,(H,12,16)(H,14,15)
InChIKeyOTTZOAHDLIVAII-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.13
Rot. Bonds5

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

3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 54984333) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid
PubChem CID54984333
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NCCC(=O)O
InChIInChI=1S/C10H13BrN2O3S/c1-13(5-8-4-7(11)6-17-8)10(16)12-3-2-9(14)15/h4,6H,2-3,5H2,1H3,(H,12,16)(H,14,15)
InChIKeyOTTZOAHDLIVAII-UHFFFAOYSA-N
XLogP2.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.13
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]propanoic acid?
The IUPAC name of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid (CID 54984333) is 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid is CN(Cc1cc(Br)cs1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is OTTZOAHDLIVAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c1-13(5-8-4-7(11)6-17-8)10(16)12-3-2-9(14)15/h4,6H,2-3,5H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid?
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 321.20 g/mol, XLogP of 2.13, 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]propanoic acid is sourced from PubChem (CID 54984333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).