3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide

C14H26N2O3S — CID 65119046

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide
SMILESCC1(C)CCC(O)(CNC(=O)CCSCC(N)=O)CC1
InChIInChI=1S/C14H26N2O3S/c1-13(2)4-6-14(19,7-5-13)10-16-12(18)3-8-20-9-11(15)17/h19H,3-10H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyDVQFLZRDGTWJLE-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.04
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide (PubChem CID 65119046) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide
PubChem CID65119046
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide
SMILESCC1(C)CCC(O)(CNC(=O)CCSCC(N)=O)CC1
InChIInChI=1S/C14H26N2O3S/c1-13(2)4-6-14(19,7-5-13)10-16-12(18)3-8-20-9-11(15)17/h19H,3-10H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyDVQFLZRDGTWJLE-UHFFFAOYSA-N
XLogP1.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.04
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-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide (CID 65119046) is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide is CC1(C)CCC(O)(CNC(=O)CCSCC(N)=O)CC1.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide?
The InChIKey is DVQFLZRDGTWJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-13(2)4-6-14(19,7-5-13)10-16-12(18)3-8-20-9-11(15)17/h19H,3-10H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide has a molecular weight of 302.44 g/mol, XLogP of 1.04, 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-hydroxy-4,4-dimethylcyclohexyl)methyl]propanamide is sourced from PubChem (CID 65119046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).