6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid

C13H18N2O3S — CID 43352943

IUPAC6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1ccncc1
InChIInChI=1S/C13H18N2O3S/c16-12(10-19-11-5-8-14-9-6-11)15-7-3-1-2-4-13(17)18/h5-6,8-9H,1-4,7,10H2,(H,15,16)(H,17,18)
InChIKeyRWKUOMYWDBNBKJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.93
Rot. Bonds9

About 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid

6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid (PubChem CID 43352943) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
PubChem CID43352943
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1ccncc1
InChIInChI=1S/C13H18N2O3S/c16-12(10-19-11-5-8-14-9-6-11)15-7-3-1-2-4-13(17)18/h5-6,8-9H,1-4,7,10H2,(H,15,16)(H,17,18)
InChIKeyRWKUOMYWDBNBKJ-UHFFFAOYSA-N
XLogP1.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 43354856
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
N-(5-hydroxypentyl)-2-pyridin-4-ylsulfanylacetamide
CID 107318881
methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate
CID 43404633
7-[(2-pyridin-4-ylacetyl)amino]heptanoic acid
CID 24700548
6-[(2-pyridin-4-ylacetyl)amino]hexanoic acid
CID 16789577
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242
N-(5-pyridin-4-ylsulfanylpentyl)decanamide
CID 15295254
6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
CID 69390099
6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 43091712

Frequently Asked Questions

What is the IUPAC name of 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid (CID 43352943) is 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)CSc1ccncc1.
What is the InChIKey of 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid?
The InChIKey is RWKUOMYWDBNBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-12(10-19-11-5-8-14-9-6-11)15-7-3-1-2-4-13(17)18/h5-6,8-9H,1-4,7,10H2,(H,15,16)(H,17,18).
What are the key properties of 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid?
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid has a molecular weight of 282.36 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid is sourced from PubChem (CID 43352943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).