ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate

C15H23NO3S — CID 116694506

IUPACethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate
SMILESCCOC(=O)C(CCSCCO)(NC)c1ccccc1
InChIInChI=1S/C15H23NO3S/c1-3-19-14(18)15(16-2,9-11-20-12-10-17)13-7-5-4-6-8-13/h4-8,16-17H,3,9-12H2,1-2H3
InChIKeyOTHZFHDNFCAJHX-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.78
Rot. Bonds9

About ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate

ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate (PubChem CID 116694506) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate
PubChem CID116694506
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Nameethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate
SMILESCCOC(=O)C(CCSCCO)(NC)c1ccccc1
InChIInChI=1S/C15H23NO3S/c1-3-19-14(18)15(16-2,9-11-20-12-10-17)13-7-5-4-6-8-13/h4-8,16-17H,3,9-12H2,1-2H3
InChIKeyOTHZFHDNFCAJHX-UHFFFAOYSA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.78
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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Related Compounds

ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
CID 116694659
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
ethyl 4-(diethylamino)-2-(methylamino)-2-phenylbutanoate
CID 116693533
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
ethyl 2-(methylamino)-2-phenyl-4-propan-2-yloxybutanoate
CID 116694178
ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate
CID 107755653
ethyl 3-(2,2-difluoroethoxy)-2-(methylamino)-2-phenylpropanoate
CID 82006590
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
CID 60788391
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877
4-butylsulfanyl-2-phenyl-2-(propylamino)butanamide
CID 116694445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate?
The IUPAC name of ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate (CID 116694506) is ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate.
What is the SMILES notation for ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate?
The canonical SMILES for ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate is CCOC(=O)C(CCSCCO)(NC)c1ccccc1.
What is the InChIKey of ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate?
The InChIKey is OTHZFHDNFCAJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-19-14(18)15(16-2,9-11-20-12-10-17)13-7-5-4-6-8-13/h4-8,16-17H,3,9-12H2,1-2H3.
What are the key properties of ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate?
ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate has a molecular weight of 297.42 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate is sourced from PubChem (CID 116694506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).