4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid

C13H18BrNO3S — CID 81063121

IUPAC4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CCCc1ccc(Br)s1)CC(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-9(7-13(17)18)8-15-12(16)4-2-3-10-5-6-11(14)19-10/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyBQMFDBIVNUBGAV-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.06
Rot. Bonds8

About 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid

4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid (PubChem CID 81063121) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid
PubChem CID81063121
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CCCc1ccc(Br)s1)CC(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-9(7-13(17)18)8-15-12(16)4-2-3-10-5-6-11(14)19-10/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyBQMFDBIVNUBGAV-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromothiophen-2-yl)-N-(2-hydroxybutyl)butanamide
CID 113492709
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid
CID 43171239
(2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307425
4-(5-bromothiophen-2-yl)-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433779
4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid
CID 43171463
N-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpentanamide
CID 86918398
5-[(5-bromothiophen-2-yl)methylamino]-5-oxopentanoic acid
CID 61011624
4-(5-bromothiophen-2-yl)-N-(1-thiophen-2-ylpropan-2-yl)butanamide
CID 78861198
4-(5-bromothiophen-2-yl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)butanamide
CID 106353383
4-(5-bromothiophen-2-yl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 115701308
propan-2-yl 4-(5-bromothiophen-2-yl)butanoate
CID 112723023

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid (CID 81063121) is 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid is CC(CNC(=O)CCCc1ccc(Br)s1)CC(=O)O.
What is the InChIKey of 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid?
The InChIKey is BQMFDBIVNUBGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-9(7-13(17)18)8-15-12(16)4-2-3-10-5-6-11(14)19-10/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid?
4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid has a molecular weight of 348.26 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81063121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).