4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid

C14H23IN2O4S — CID 156889478

IUPAC4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid
SMILESCCNC(=O)C1CCC(CNC(=O)CC(SI)C(=O)O)CC1
InChIInChI=1S/C14H23IN2O4S/c1-2-16-13(19)10-5-3-9(4-6-10)8-17-12(18)7-11(22-15)14(20)21/h9-11H,2-8H2,1H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyLPODMEUIVIWGOK-UHFFFAOYSA-N
MW442.32 g/mol
LogP1.97
Rot. Bonds8

About 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid

4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid (PubChem CID 156889478) has the molecular formula C14H23IN2O4S and a molecular weight of 442.32 g/mol. Its IUPAC name is 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid
PubChem CID156889478
Molecular FormulaC14H23IN2O4S
Molecular Weight442.32 g/mol
Exact Mass442.04
IUPAC Name4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid
SMILESCCNC(=O)C1CCC(CNC(=O)CC(SI)C(=O)O)CC1
InChIInChI=1S/C14H23IN2O4S/c1-2-16-13(19)10-5-3-9(4-6-10)8-17-12(18)7-11(22-15)14(20)21/h9-11H,2-8H2,1H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyLPODMEUIVIWGOK-UHFFFAOYSA-N
XLogP1.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid (CID 156889478) is 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid is CCNC(=O)C1CCC(CNC(=O)CC(SI)C(=O)O)CC1.
What is the InChIKey of 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid?
The InChIKey is LPODMEUIVIWGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN2O4S/c1-2-16-13(19)10-5-3-9(4-6-10)8-17-12(18)7-11(22-15)14(20)21/h9-11H,2-8H2,1H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid?
4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid has a molecular weight of 442.32 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethylcarbamoyl)cyclohexyl]methylamino]-2-iodosulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 156889478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).