3-(butanoylamino)-3-thiophen-2-ylpropanoic acid

C11H15NO3S — CID 60750131

IUPAC3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
SMILESCCCC(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C11H15NO3S/c1-2-4-10(13)12-8(7-11(14)15)9-5-3-6-16-9/h3,5-6,8H,2,4,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyKLVRAUKJKBMUTN-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.18
Rot. Bonds6

About 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid

3-(butanoylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 60750131) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID60750131
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
SMILESCCCC(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C11H15NO3S/c1-2-4-10(13)12-8(7-11(14)15)9-5-3-6-16-9/h3,5-6,8H,2,4,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyKLVRAUKJKBMUTN-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
CID 79198684
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid
CID 125150545
3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 79285583
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
4-chloro-N-(1-thiophen-2-ylpropyl)butanamide
CID 63308382

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid (CID 60750131) is 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid is CCCC(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is KLVRAUKJKBMUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-2-4-10(13)12-8(7-11(14)15)9-5-3-6-16-9/h3,5-6,8H,2,4,7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid?
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 241.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 60750131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).