3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide

C12H22N2O3S — CID 65113863

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide
SMILESNC(=O)CSCCC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C12H22N2O3S/c13-10(15)8-18-7-4-11(16)14-9-12(17)5-2-1-3-6-12/h17H,1-9H2,(H2,13,15)(H,14,16)
InChIKeyDAGPRMVHQMTDJU-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.41
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide (PubChem CID 65113863) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide
PubChem CID65113863
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide
SMILESNC(=O)CSCCC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C12H22N2O3S/c13-10(15)8-18-7-4-11(16)14-9-12(17)5-2-1-3-6-12/h17H,1-9H2,(H2,13,15)(H,14,16)
InChIKeyDAGPRMVHQMTDJU-UHFFFAOYSA-N
XLogP0.41
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide (CID 65113863) is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide is NC(=O)CSCCC(=O)NCC1(O)CCCCC1.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide?
The InChIKey is DAGPRMVHQMTDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c13-10(15)8-18-7-4-11(16)14-9-12(17)5-2-1-3-6-12/h17H,1-9H2,(H2,13,15)(H,14,16).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide has a molecular weight of 274.39 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxycyclohexyl)methyl]propanamide is sourced from PubChem (CID 65113863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).