benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate

C15H23NO2S — CID 106484387

IUPACbenzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate
SMILESCSCCN(C)CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-13(11-16(2)9-10-19-3)15(17)18-12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
InChIKeyFDPLWFCKMRAJQH-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.66
Rot. Bonds8

About benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate

benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate (PubChem CID 106484387) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate
PubChem CID106484387
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namebenzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate
SMILESCSCCN(C)CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-13(11-16(2)9-10-19-3)15(17)18-12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
InChIKeyFDPLWFCKMRAJQH-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-methyl-3-(N-methylanilino)propanoate
CID 106484216
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate
CID 59917292
benzyl 3-[ethyl(2-methylpropyl)amino]-2-methylpropanoate
CID 106484249
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
benzyl 2-methyl-3-propylsulfanylpropanoate
CID 106483742
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
benzyl 3-[cyclopropyl(ethyl)amino]-2-methylpropanoate
CID 106484238
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate?
The IUPAC name of benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate (CID 106484387) is benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate.
What is the SMILES notation for benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate?
The canonical SMILES for benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate is CSCCN(C)CC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate?
The InChIKey is FDPLWFCKMRAJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-13(11-16(2)9-10-19-3)15(17)18-12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3.
What are the key properties of benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate?
benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate has a molecular weight of 281.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate is sourced from PubChem (CID 106484387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).