3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid

C14H16N2O3S — CID 79150716

IUPAC3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1ccc(O)c(CNC(CC(=O)O)c2cccs2)n1
InChIInChI=1S/C14H16N2O3S/c1-9-4-5-12(17)11(16-9)8-15-10(7-14(18)19)13-3-2-6-20-13/h2-6,10,15,17H,7-8H2,1H3,(H,18,19)
InChIKeyRLOYSZQWWFPQIG-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.46
Rot. Bonds6

About 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 79150716) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID79150716
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1ccc(O)c(CNC(CC(=O)O)c2cccs2)n1
InChIInChI=1S/C14H16N2O3S/c1-9-4-5-12(17)11(16-9)8-15-10(7-14(18)19)13-3-2-6-20-13/h2-6,10,15,17H,7-8H2,1H3,(H,18,19)
InChIKeyRLOYSZQWWFPQIG-UHFFFAOYSA-N
XLogP2.46
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(5-chloro-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727756
3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 107737763
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
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-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43787534

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 79150716) is 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid is Cc1ccc(O)c(CNC(CC(=O)O)c2cccs2)n1.
What is the InChIKey of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is RLOYSZQWWFPQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-4-5-12(17)11(16-9)8-15-10(7-14(18)19)13-3-2-6-20-13/h2-6,10,15,17H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 79150716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).