4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide

C21H26N2O4S — CID 25162272

IUPAC4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccccc1
InChIInChI=1S/C21H26N2O4S/c1-28-15-12-19(23-20(24)16-27-18-10-6-3-7-11-18)21(25)22-13-14-26-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,22,25)(H,23,24)
InChIKeyQTWZZFBHTXEVRP-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.50
Rot. Bonds12

About 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide

4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide (PubChem CID 25162272) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide
PubChem CID25162272
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccccc1
InChIInChI=1S/C21H26N2O4S/c1-28-15-12-19(23-20(24)16-27-18-10-6-3-7-11-18)21(25)22-13-14-26-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,22,25)(H,23,24)
InChIKeyQTWZZFBHTXEVRP-UHFFFAOYSA-N
XLogP2.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.50
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 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide?
The IUPAC name of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide (CID 25162272) is 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide?
The canonical SMILES for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccccc1.
What is the InChIKey of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide?
The InChIKey is QTWZZFBHTXEVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-28-15-12-19(23-20(24)16-27-18-10-6-3-7-11-18)21(25)22-13-14-26-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide?
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide has a molecular weight of 402.52 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(2-phenoxyethyl)butanamide is sourced from PubChem (CID 25162272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).