2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid

C20H28N2O4S — CID 139950309

IUPAC2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
SMILESO=C(CC1CCCCC1)NCCSCC(CC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C20H28N2O4S/c23-18(16-7-4-8-21-13-16)12-17(20(25)26)14-27-10-9-22-19(24)11-15-5-2-1-3-6-15/h4,7-8,13,15,17H,1-3,5-6,9-12,14H2,(H,22,24)(H,25,26)
InChIKeyBSRFLCOSDCTBGF-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.17
Rot. Bonds11

About 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid

2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid (PubChem CID 139950309) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
PubChem CID139950309
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
SMILESO=C(CC1CCCCC1)NCCSCC(CC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C20H28N2O4S/c23-18(16-7-4-8-21-13-16)12-17(20(25)26)14-27-10-9-22-19(24)11-15-5-2-1-3-6-15/h4,7-8,13,15,17H,1-3,5-6,9-12,14H2,(H,22,24)(H,25,26)
InChIKeyBSRFLCOSDCTBGF-UHFFFAOYSA-N
XLogP3.17
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid (CID 139950309) is 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid is O=C(CC1CCCCC1)NCCSCC(CC(=O)c1cccnc1)C(=O)O.
What is the InChIKey of 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid?
The InChIKey is BSRFLCOSDCTBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c23-18(16-7-4-8-21-13-16)12-17(20(25)26)14-27-10-9-22-19(24)11-15-5-2-1-3-6-15/h4,7-8,13,15,17H,1-3,5-6,9-12,14H2,(H,22,24)(H,25,26).
What are the key properties of 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid?
2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid has a molecular weight of 392.52 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 139950309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).