methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate

C14H19NO3S — CID 54979234

IUPACmethyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
SMILESCCN(CC(=O)OC)C(=O)CCSc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-3-15(11-14(17)18-2)13(16)9-10-19-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
InChIKeyCDJAXPBXJJADBV-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.19
Rot. Bonds7

About methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate

methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate (PubChem CID 54979234) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
PubChem CID54979234
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
SMILESCCN(CC(=O)OC)C(=O)CCSc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-3-15(11-14(17)18-2)13(16)9-10-19-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
InChIKeyCDJAXPBXJJADBV-UHFFFAOYSA-N
XLogP2.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate
CID 60767024
methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56581084
methyl 2-[ethyl(4-phenoxybutanoyl)amino]acetate
CID 61383353
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate
CID 61225273
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
N-ethyl-N-phenyl-3-phenylsulfanylpropanamide
CID 132965267
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
methyl 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-ethylamino]acetate
CID 61383260
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 35363009
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]-ethylamino]acetate
CID 54979578
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate?
The IUPAC name of methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate (CID 54979234) is methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate.
What is the SMILES notation for methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate?
The canonical SMILES for methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate is CCN(CC(=O)OC)C(=O)CCSc1ccccc1.
What is the InChIKey of methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate?
The InChIKey is CDJAXPBXJJADBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-15(11-14(17)18-2)13(16)9-10-19-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3.
What are the key properties of methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate?
methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate has a molecular weight of 281.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate is sourced from PubChem (CID 54979234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).