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

C11H17NO2S — CID 43727779

IUPAC3-(butylamino)-3-thiophen-2-ylpropanoic acid
SMILESCCCCNC(CC(=O)O)c1cccs1
InChIInChI=1S/C11H17NO2S/c1-2-3-6-12-9(8-11(13)14)10-5-4-7-15-10/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyCKMGQYVRNHFHPX-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.65
Rot. Bonds7

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

3-(butylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 43727779) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-(butylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(butylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID43727779
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-(butylamino)-3-thiophen-2-ylpropanoic acid
SMILESCCCCNC(CC(=O)O)c1cccs1
InChIInChI=1S/C11H17NO2S/c1-2-3-6-12-9(8-11(13)14)10-5-4-7-15-10/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyCKMGQYVRNHFHPX-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.65
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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Related Compounds

3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
N-(1-thiophen-2-ylbutyl)decan-1-amine
CID 63491380
methyl 4-(1-thiophen-2-ylbutylamino)butanoate
CID 54962891
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-thiophen-2-yloctanoic acid
CID 57187162
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
CID 79198684
methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate
CID 116503781
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(butylamino)-3-thiophen-2-ylpropanoic acid (CID 43727779) is 3-(butylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(butylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(butylamino)-3-thiophen-2-ylpropanoic acid is CCCCNC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-(butylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is CKMGQYVRNHFHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-2-3-6-12-9(8-11(13)14)10-5-4-7-15-10/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,13,14).
What are the key properties of 3-(butylamino)-3-thiophen-2-ylpropanoic acid?
3-(butylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 227.33 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).