tert-butyl 3-(2-phenylsulfanylethylamino)propanoate

C15H23NO2S — CID 103240872

IUPACtert-butyl 3-(2-phenylsulfanylethylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCCSc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)18-14(17)9-10-16-11-12-19-13-7-5-4-6-8-13/h4-8,16H,9-12H2,1-3H3
InChIKeyZFLGTEKYAMCIOX-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.10
Rot. Bonds7

About tert-butyl 3-(2-phenylsulfanylethylamino)propanoate

tert-butyl 3-(2-phenylsulfanylethylamino)propanoate (PubChem CID 103240872) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is tert-butyl 3-(2-phenylsulfanylethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-phenylsulfanylethylamino)propanoate
PubChem CID103240872
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nametert-butyl 3-(2-phenylsulfanylethylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCCSc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)18-14(17)9-10-16-11-12-19-13-7-5-4-6-8-13/h4-8,16H,9-12H2,1-3H3
InChIKeyZFLGTEKYAMCIOX-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246
tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
CID 22026217
4-(2-phenylsulfanylethylamino)butanamide
CID 79214062
ethyl 2-(2-phenylsulfanylethylamino)acetate
CID 60681841
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
tert-butyl 3-pyridin-4-ylsulfanylpropanoate
CID 116662596
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate
CID 106261776
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
2-[2-(2-phenylsulfanylethylamino)ethoxy]acetamide
CID 114162393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-phenylsulfanylethylamino)propanoate?
The IUPAC name of tert-butyl 3-(2-phenylsulfanylethylamino)propanoate (CID 103240872) is tert-butyl 3-(2-phenylsulfanylethylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(2-phenylsulfanylethylamino)propanoate?
The canonical SMILES for tert-butyl 3-(2-phenylsulfanylethylamino)propanoate is CC(C)(C)OC(=O)CCNCCSc1ccccc1.
What is the InChIKey of tert-butyl 3-(2-phenylsulfanylethylamino)propanoate?
The InChIKey is ZFLGTEKYAMCIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2,3)18-14(17)9-10-16-11-12-19-13-7-5-4-6-8-13/h4-8,16H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-(2-phenylsulfanylethylamino)propanoate?
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate has a molecular weight of 281.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-phenylsulfanylethylamino)propanoate is sourced from PubChem (CID 103240872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).