ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate

C13H18ClNO2S — CID 62647395

IUPACethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-3-17-12(16)13(2,15)7-8-18-11-6-4-5-10(14)9-11/h4-6,9H,3,7-8,15H2,1-2H3
InChIKeyGINALMARWLBKCR-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.10
Rot. Bonds6

About ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate

ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate (PubChem CID 62647395) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
PubChem CID62647395
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Nameethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-3-17-12(16)13(2,15)7-8-18-11-6-4-5-10(14)9-11/h4-6,9H,3,7-8,15H2,1-2H3
InChIKeyGINALMARWLBKCR-UHFFFAOYSA-N
XLogP3.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62645802
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237881
2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 62647550
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323393
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548
ethyl 2-amino-4-(3-ethoxyphenoxy)-2-methylbutanoate
CID 62337690
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 62403592
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
CID 64806302
ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate
CID 63698194

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate?
The IUPAC name of ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate (CID 62647395) is ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate.
What is the SMILES notation for ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate?
The canonical SMILES for ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate is CCOC(=O)C(C)(N)CCSc1cccc(Cl)c1.
What is the InChIKey of ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate?
The InChIKey is GINALMARWLBKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-3-17-12(16)13(2,15)7-8-18-11-6-4-5-10(14)9-11/h4-6,9H,3,7-8,15H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate?
ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate has a molecular weight of 287.81 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate is sourced from PubChem (CID 62647395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).