methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate

C17H25NO4S — CID 154716869

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate
SMILESCOC(=O)CCN(CCSc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18(11-10-15(19)21-4)12-13-23-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyOZQAROSDVULDSH-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.58
Rot. Bonds7

About methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate (PubChem CID 154716869) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate
PubChem CID154716869
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate
SMILESCOC(=O)CCN(CCSc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18(11-10-15(19)21-4)12-13-23-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyOZQAROSDVULDSH-UHFFFAOYSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[3-(phenylsulfanyl)propanoyl]-1-piperazinecarboxylate
CID 883079
Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
2-Oxo-3-phenylsulfanyl-piperidine-1-carboxylic acid tert-butyl ester
CID 69707707
tert-Butyl 3-(phenylthio)azetidine-1-carboxylate
CID 89768689
tert-butyl N-(2-fluoro-2-phenylsulfanylethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 21589686
tert-Butyl 4-((4-fluorophenyl)thio)piperidine-1-carboxylate
CID 10881491
Tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
CID 72660048
tert-Butyl 3-(4-fluoro-phenylsulfanyl)-piperidine-1-carboxylate
CID 86629958
Tert-butyl 4-((2-fluorophenyl)thio)piperidine-1-carboxylate
CID 118159157
Tert-butyl 4((3-fluorophenyl)thio)piperidine-1-carboxylate
CID 118159225
tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate
CID 139550335
Tert-butyl 3-(4-fluorophenyl)sulfanylazepane-1-carboxylate
CID 156241315

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate (CID 154716869) is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate is COC(=O)CCN(CCSc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate?
The InChIKey is OZQAROSDVULDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18(11-10-15(19)21-4)12-13-23-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate has a molecular weight of 339.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylsulfanylethyl)amino]propanoate is sourced from PubChem (CID 154716869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).