methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate

C14H19NO3S — CID 79326571

IUPACmethyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate
SMILESCNC(CSC1COC1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-15-14(13(16)17-2,10-19-12-8-18-9-12)11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3
InChIKeyBQHNICAYLAJWBS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.41
Rot. Bonds6

About methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate

methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate (PubChem CID 79326571) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate
PubChem CID79326571
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate
SMILESCNC(CSC1COC1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-15-14(13(16)17-2,10-19-12-8-18-9-12)11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3
InChIKeyBQHNICAYLAJWBS-UHFFFAOYSA-N
XLogP1.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(methylamino)-3-(oxolan-3-yloxy)-2-phenylpropanoate
CID 63557499
2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid
CID 79326681
methyl 3-(cyclopentylmethoxy)-2-(methylamino)-2-phenylpropanoate
CID 66321617
4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid
CID 116694802
methyl 2-(ethylamino)-4-(oxetan-3-yloxy)-2-phenylbutanoate
CID 102607628
methyl 3-(2-cyclobutylethoxy)-2-(methylamino)-2-phenylpropanoate
CID 106204595
2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid
CID 116694719
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
2-(ethylamino)-3-(oxan-4-ylsulfanyl)-2-phenylpropanamide
CID 62991235
methyl 2-(methylamino)-4-pentan-2-yloxy-2-phenylbutanoate
CID 102984075
methyl 2-(methylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutanoate
CID 116694411
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate?
The IUPAC name of methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate (CID 79326571) is methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate.
What is the SMILES notation for methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate?
The canonical SMILES for methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate is CNC(CSC1COC1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate?
The InChIKey is BQHNICAYLAJWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-15-14(13(16)17-2,10-19-12-8-18-9-12)11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3.
What are the key properties of methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate?
methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate is sourced from PubChem (CID 79326571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).