3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid

C13H14N2O2S — CID 3280711

IUPAC3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccncc1)c1cccs1
InChIInChI=1S/C13H14N2O2S/c16-13(17)8-11(12-2-1-7-18-12)15-9-10-3-5-14-6-4-10/h1-7,11,15H,8-9H2,(H,16,17)
InChIKeyZFJASMSMEWDRCY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.45
Rot. Bonds6

About 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid

3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 3280711) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID3280711
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccncc1)c1cccs1
InChIInChI=1S/C13H14N2O2S/c16-13(17)8-11(12-2-1-7-18-12)15-9-10-3-5-14-6-4-10/h1-7,11,15H,8-9H2,(H,16,17)
InChIKeyZFJASMSMEWDRCY-UHFFFAOYSA-N
XLogP2.45
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43787534
3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 106936202
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727594
3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 79150716
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66482357

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid (CID 3280711) is 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NCc1ccncc1)c1cccs1.
What is the InChIKey of 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is ZFJASMSMEWDRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-13(17)8-11(12-2-1-7-18-12)15-9-10-3-5-14-6-4-10/h1-7,11,15H,8-9H2,(H,16,17).
What are the key properties of 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 3280711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).