ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate

C14H21NO4S — CID 61498386

IUPACethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate
SMILESCCOC(=O)C(C)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S/c1-5-19-14(16)11(3)15-10(2)12-6-8-13(9-7-12)20(4,17)18/h6-11,15H,5H2,1-4H3
InChIKeyCMAFJARNDJNRSV-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.69
Rot. Bonds6

About ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate

ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate (PubChem CID 61498386) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate
PubChem CID61498386
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate
SMILESCCOC(=O)C(C)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S/c1-5-19-14(16)11(3)15-10(2)12-6-8-13(9-7-12)20(4,17)18/h6-11,15H,5H2,1-4H3
InChIKeyCMAFJARNDJNRSV-UHFFFAOYSA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863
ethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]propanoate
CID 107706335
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
2-[1-(4-methylsulfonylphenyl)ethylamino]butan-1-ol
CID 43207170
(2R)-2-[1-(4-methylsulfonylphenyl)ethylamino]butan-1-ol
CID 103922580
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
(2S)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 107569368
(2S)-2-amino-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 61252821
1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
CID 94211375
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
CID 79298361
N,N-diethyl-2-[1-(4-methylsulfonylphenyl)ethylamino]acetamide
CID 115576547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate?
The IUPAC name of ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate (CID 61498386) is ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate.
What is the SMILES notation for ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate?
The canonical SMILES for ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate is CCOC(=O)C(C)NC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate?
The InChIKey is CMAFJARNDJNRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-19-14(16)11(3)15-10(2)12-6-8-13(9-7-12)20(4,17)18/h6-11,15H,5H2,1-4H3.
What are the key properties of ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate?
ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate has a molecular weight of 299.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate is sourced from PubChem (CID 61498386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).