ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate

C15H23NO2S — CID 62764190

IUPACethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(C)(CSCc1cccc(C)c1)NC
InChIInChI=1S/C15H23NO2S/c1-5-18-14(17)15(3,16-4)11-19-10-13-8-6-7-12(2)9-13/h6-9,16H,5,10-11H2,1-4H3
InChIKeyXDDSMCLSASDIJO-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.77
Rot. Bonds7

About ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate

ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate (PubChem CID 62764190) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
PubChem CID62764190
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nameethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(C)(CSCc1cccc(C)c1)NC
InChIInChI=1S/C15H23NO2S/c1-5-18-14(17)15(3,16-4)11-19-10-13-8-6-7-12(2)9-13/h6-9,16H,5,10-11H2,1-4H3
InChIKeyXDDSMCLSASDIJO-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62766075
2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide
CID 79631000
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 63920654
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
CID 114496280
2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 115002072
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647
N-(1-amino-2-methylpropan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119523361
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate (CID 62764190) is ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate is CCOC(=O)C(C)(CSCc1cccc(C)c1)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate?
The InChIKey is XDDSMCLSASDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-5-18-14(17)15(3,16-4)11-19-10-13-8-6-7-12(2)9-13/h6-9,16H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate?
ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate has a molecular weight of 281.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 62764190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).