5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid

C13H18N2O4S — CID 81077244

IUPAC5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
SMILESCOCCCC(NC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-19-8-2-3-11(13(17)18)15-12(16)9-20-10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyOQVQKWJDDJDADW-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.17
Rot. Bonds9

About 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid

5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid (PubChem CID 81077244) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
PubChem CID81077244
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
SMILESCOCCCC(NC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-19-8-2-3-11(13(17)18)15-12(16)9-20-10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyOQVQKWJDDJDADW-UHFFFAOYSA-N
XLogP1.17
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[(2-pyridin-4-ylacetyl)amino]pentanoic acid
CID 81076913
2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid
CID 60832489
(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid
CID 93306045
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
N-(2-methoxyethoxy)-2-pyridin-4-ylsulfanylacetamide
CID 79676386
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
5-methoxy-2-(pyrimidin-4-ylamino)pentanoic acid
CID 81077805
2-[(3-amino-3-phenylpropanoyl)amino]-5-methoxypentanoic acid
CID 81084032
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid?
The IUPAC name of 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid (CID 81077244) is 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid is COCCCC(NC(=O)CSc1ccncc1)C(=O)O.
What is the InChIKey of 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid?
The InChIKey is OQVQKWJDDJDADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-8-2-3-11(13(17)18)15-12(16)9-20-10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid?
5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 81077244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).