3-(thiophen-2-ylmethylamino)butanoic acid

C9H13NO2S — CID 43536918

IUPAC3-(thiophen-2-ylmethylamino)butanoic acid
SMILESCC(CC(=O)O)NCc1cccs1
InChIInChI=1S/C9H13NO2S/c1-7(5-9(11)12)10-6-8-3-2-4-13-8/h2-4,7,10H,5-6H2,1H3,(H,11,12)
InChIKeyYJYLGOPAGWOESH-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.70
Rot. Bonds5

About 3-(thiophen-2-ylmethylamino)butanoic acid

3-(thiophen-2-ylmethylamino)butanoic acid (PubChem CID 43536918) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylamino)butanoic acid
PubChem CID43536918
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-(thiophen-2-ylmethylamino)butanoic acid
SMILESCC(CC(=O)O)NCc1cccs1
InChIInChI=1S/C9H13NO2S/c1-7(5-9(11)12)10-6-8-3-2-4-13-8/h2-4,7,10H,5-6H2,1H3,(H,11,12)
InChIKeyYJYLGOPAGWOESH-UHFFFAOYSA-N
XLogP1.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(2-ethylphenyl)-3-(thiophen-2-ylmethylamino)butanamide
CID 97059465
3-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119221489
2-thiophen-2-yl-2-(thiophen-2-ylmethylamino)acetic acid
CID 61347911
3-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 63291768
(2S)-2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 10633991
2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 4120536
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
2-(propan-2-ylamino)-N-(1-thiophen-2-ylpropan-2-yl)acetamide
CID 60842186
3-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 66113265
(2S)-N-(thiophen-2-ylmethyl)hex-5-en-2-amine
CID 97358797
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
1-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)propan-2-amine
CID 115615676

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylamino)butanoic acid?
The IUPAC name of 3-(thiophen-2-ylmethylamino)butanoic acid (CID 43536918) is 3-(thiophen-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 3-(thiophen-2-ylmethylamino)butanoic acid?
The canonical SMILES for 3-(thiophen-2-ylmethylamino)butanoic acid is CC(CC(=O)O)NCc1cccs1.
What is the InChIKey of 3-(thiophen-2-ylmethylamino)butanoic acid?
The InChIKey is YJYLGOPAGWOESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7(5-9(11)12)10-6-8-3-2-4-13-8/h2-4,7,10H,5-6H2,1H3,(H,11,12).
What are the key properties of 3-(thiophen-2-ylmethylamino)butanoic acid?
3-(thiophen-2-ylmethylamino)butanoic acid has a molecular weight of 199.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 43536918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).