(4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate

C19H28N2O3S — CID 57241382

IUPAC(4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate
SMILESCCCC1CCC(COC(=O)C(C)(C(=O)NS)c2ccccn2)CC1
InChIInChI=1S/C19H28N2O3S/c1-3-6-14-8-10-15(11-9-14)13-24-18(23)19(2,17(22)21-25)16-7-4-5-12-20-16/h4-5,7,12,14-15,25H,3,6,8-11,13H2,1-2H3,(H,21,22)
InChIKeyOJJZAZCBYQLUCX-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.45
Rot. Bonds7

About (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate

(4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate (PubChem CID 57241382) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate.

Molecular Properties

Compound Name(4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate
PubChem CID57241382
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate
SMILESCCCC1CCC(COC(=O)C(C)(C(=O)NS)c2ccccn2)CC1
InChIInChI=1S/C19H28N2O3S/c1-3-6-14-8-10-15(11-9-14)13-24-18(23)19(2,17(22)21-25)16-7-4-5-12-20-16/h4-5,7,12,14-15,25H,3,6,8-11,13H2,1-2H3,(H,21,22)
InChIKeyOJJZAZCBYQLUCX-UHFFFAOYSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate?
The IUPAC name of (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate (CID 57241382) is (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate.
What is the SMILES notation for (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate?
The canonical SMILES for (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate is CCCC1CCC(COC(=O)C(C)(C(=O)NS)c2ccccn2)CC1.
What is the InChIKey of (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate?
The InChIKey is OJJZAZCBYQLUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-3-6-14-8-10-15(11-9-14)13-24-18(23)19(2,17(22)21-25)16-7-4-5-12-20-16/h4-5,7,12,14-15,25H,3,6,8-11,13H2,1-2H3,(H,21,22).
What are the key properties of (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate?
(4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate has a molecular weight of 364.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl)methyl 2-methyl-3-oxo-2-pyridin-2-yl-3-(sulfanylamino)propanoate is sourced from PubChem (CID 57241382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).