2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid

C12H14N2O5S — CID 60832489

IUPAC2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c15-10(7-20-8-3-5-13-6-4-8)14-9(12(18)19)1-2-11(16)17/h3-6,9H,1-2,7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyHXJWMQYTKOQQQB-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.61
Rot. Bonds8

About 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid

2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid (PubChem CID 60832489) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid
PubChem CID60832489
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c15-10(7-20-8-3-5-13-6-4-8)14-9(12(18)19)1-2-11(16)17/h3-6,9H,1-2,7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyHXJWMQYTKOQQQB-UHFFFAOYSA-N
XLogP0.61
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid
CID 93306045
5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 81077244
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 43354856
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
N-(1-hydroxy-3-methylbutan-2-yl)-2-pyridin-4-ylsulfanylacetamide
CID 79255664
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 43630659
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid?
The IUPAC name of 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid (CID 60832489) is 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid is O=C(O)CCC(NC(=O)CSc1ccncc1)C(=O)O.
What is the InChIKey of 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid?
The InChIKey is HXJWMQYTKOQQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c15-10(7-20-8-3-5-13-6-4-8)14-9(12(18)19)1-2-11(16)17/h3-6,9H,1-2,7H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid?
2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid has a molecular weight of 298.32 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanedioic acid is sourced from PubChem (CID 60832489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).