ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate

C16H25NO2S — CID 116694659

IUPACethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC(C)C)(NC)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-5-19-15(18)16(17-4,11-12-20-13(2)3)14-9-7-6-8-10-14/h6-10,13,17H,5,11-12H2,1-4H3
InChIKeyPGBIHUHNTZURIC-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.20
Rot. Bonds8

About ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate

ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate (PubChem CID 116694659) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
PubChem CID116694659
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Nameethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC(C)C)(NC)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-5-19-15(18)16(17-4,11-12-20-13(2)3)14-9-7-6-8-10-14/h6-10,13,17H,5,11-12H2,1-4H3
InChIKeyPGBIHUHNTZURIC-UHFFFAOYSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694506
ethyl 2-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)-2-phenylpropanoate
CID 107755653
ethyl 2-(methylamino)-2-phenyl-4-propan-2-yloxybutanoate
CID 116694178
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773
ethyl 4-(diethylamino)-2-(methylamino)-2-phenylbutanoate
CID 116693533
ethyl 3-(2,2-difluoroethoxy)-2-(methylamino)-2-phenylpropanoate
CID 82006590
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate
CID 116694848
4-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanamide
CID 116694539
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
methyl 2-(methylamino)-4-pentan-2-yloxy-2-phenylbutanoate
CID 102984075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate?
The IUPAC name of ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate (CID 116694659) is ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate is CCOC(=O)C(CCSC(C)C)(NC)c1ccccc1.
What is the InChIKey of ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate?
The InChIKey is PGBIHUHNTZURIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-19-15(18)16(17-4,11-12-20-13(2)3)14-9-7-6-8-10-14/h6-10,13,17H,5,11-12H2,1-4H3.
What are the key properties of ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate?
ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate has a molecular weight of 295.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate is sourced from PubChem (CID 116694659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).