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

C11H15BrN2O3S — CID 54984334

IUPAC4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NCCCC(=O)O
InChIInChI=1S/C11H15BrN2O3S/c1-14(6-9-5-8(12)7-18-9)11(17)13-4-2-3-10(15)16/h5,7H,2-4,6H2,1H3,(H,13,17)(H,15,16)
InChIKeyYLVKUNFAXLOMPI-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.52
Rot. Bonds6

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

4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid (PubChem CID 54984334) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
PubChem CID54984334
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NCCCC(=O)O
InChIInChI=1S/C11H15BrN2O3S/c1-14(6-9-5-8(12)7-18-9)11(17)13-4-2-3-10(15)16/h5,7H,2-4,6H2,1H3,(H,13,17)(H,15,16)
InChIKeyYLVKUNFAXLOMPI-UHFFFAOYSA-N
XLogP2.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid (CID 54984334) is 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid is CN(Cc1cc(Br)cs1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
The InChIKey is YLVKUNFAXLOMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-14(6-9-5-8(12)7-18-9)11(17)13-4-2-3-10(15)16/h5,7H,2-4,6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid has a molecular weight of 335.22 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 54984334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).