methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate

C14H20N2O3S — CID 43404633

IUPACmethyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CSc1ccncc1
InChIInChI=1S/C14H20N2O3S/c1-19-14(18)5-3-2-4-8-16-13(17)11-20-12-6-9-15-10-7-12/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)
InChIKeyFEIAWMNURISAFU-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.02
Rot. Bonds9

About methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate

methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate (PubChem CID 43404633) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate
PubChem CID43404633
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CSc1ccncc1
InChIInChI=1S/C14H20N2O3S/c1-19-14(18)5-3-2-4-8-16-13(17)11-20-12-6-9-15-10-7-12/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17)
InChIKeyFEIAWMNURISAFU-UHFFFAOYSA-N
XLogP2.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
N-(5-hydroxypentyl)-2-pyridin-4-ylsulfanylacetamide
CID 107318881
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 43354856
methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate
CID 43299937
N-(5-pyridin-4-ylsulfanylpentyl)decanamide
CID 15295254
N-(3-pyridin-4-ylsulfanylpropyl)decanamide
CID 15295248
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
N-[2-(2-methylprop-2-enoxy)ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 113258479
N-(5-hydroxypentyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 107318867

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate?
The IUPAC name of methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate (CID 43404633) is methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate is COC(=O)CCCCCNC(=O)CSc1ccncc1.
What is the InChIKey of methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate?
The InChIKey is FEIAWMNURISAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-14(18)5-3-2-4-8-16-13(17)11-20-12-6-9-15-10-7-12/h6-7,9-10H,2-5,8,11H2,1H3,(H,16,17).
What are the key properties of methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate?
methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate has a molecular weight of 296.39 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate is sourced from PubChem (CID 43404633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).