methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate

C14H21NO2S — CID 115232328

IUPACmethyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(SC(C)C)cc1
InChIInChI=1S/C14H21NO2S/c1-11(2)18-13-7-5-12(6-8-13)15(3)10-9-14(16)17-4/h5-8,11H,9-10H2,1-4H3
InChIKeyFKWUYLNNEVDYSC-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.19
Rot. Bonds6

About methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate

methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate (PubChem CID 115232328) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate
PubChem CID115232328
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(SC(C)C)cc1
InChIInChI=1S/C14H21NO2S/c1-11(2)18-13-7-5-12(6-8-13)15(3)10-9-14(16)17-4/h5-8,11H,9-10H2,1-4H3
InChIKeyFKWUYLNNEVDYSC-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate?
The IUPAC name of methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate (CID 115232328) is methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate.
What is the SMILES notation for methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate?
The canonical SMILES for methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate is COC(=O)CCN(C)c1ccc(SC(C)C)cc1.
What is the InChIKey of methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate?
The InChIKey is FKWUYLNNEVDYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11(2)18-13-7-5-12(6-8-13)15(3)10-9-14(16)17-4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate?
methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate has a molecular weight of 267.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate is sourced from PubChem (CID 115232328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).