4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid

C13H18N2O3S — CID 43353459

IUPAC4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
SMILESCSCCC(NC(=O)CCc1cccnc1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-19-8-6-11(13(17)18)15-12(16)5-4-10-3-2-7-14-9-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyPZDGMPSQMVKKHS-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.34
Rot. Bonds8

About 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid

4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid (PubChem CID 43353459) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
PubChem CID43353459
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
SMILESCSCCC(NC(=O)CCc1cccnc1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-19-8-6-11(13(17)18)15-12(16)5-4-10-3-2-7-14-9-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyPZDGMPSQMVKKHS-UHFFFAOYSA-N
XLogP1.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid
CID 145044121
2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 43091814
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
(2R)-N,N-dimethyl-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanamide
CID 95617732
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(2R)-4-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 107823734
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid (CID 43353459) is 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid is CSCCC(NC(=O)CCc1cccnc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid?
The InChIKey is PZDGMPSQMVKKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-19-8-6-11(13(17)18)15-12(16)5-4-10-3-2-7-14-9-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid?
4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid has a molecular weight of 282.36 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 43353459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).