methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate

C13H15Cl2NO3S — CID 134026477

IUPACmethyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-19-13(18)4-5-16-12(17)8-20-7-9-2-3-10(14)6-11(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyNFOWSHDZNZXBAG-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.91
Rot. Bonds7

About methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate

methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate (PubChem CID 134026477) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate
PubChem CID134026477
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Namemethyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-19-13(18)4-5-16-12(17)8-20-7-9-2-3-10(14)6-11(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyNFOWSHDZNZXBAG-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate
CID 134021321
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide
CID 119431045
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
N-(cyclobutylmethyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]acetamide
CID 60578541
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225359
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenyl)acetamide
CID 100554672
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate
CID 17401669

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate (CID 134026477) is methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate is COC(=O)CCNC(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate?
The InChIKey is NFOWSHDZNZXBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-19-13(18)4-5-16-12(17)8-20-7-9-2-3-10(14)6-11(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate?
methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate has a molecular weight of 336.24 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 134026477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).