ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate

C13H17ClN2O3S — CID 102666759

IUPACethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-2-19-13(18)11(15)7-20-6-9-4-3-8(12(16)17)5-10(9)14/h3-5,11H,2,6-7,15H2,1H3,(H2,16,17)
InChIKeyUWMZDHLXCUPHSL-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.56
Rot. Bonds7

About ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate

ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate (PubChem CID 102666759) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate
PubChem CID102666759
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Nameethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-2-19-13(18)11(15)7-20-6-9-4-3-8(12(16)17)5-10(9)14/h3-5,11H,2,6-7,15H2,1H3,(H2,16,17)
InChIKeyUWMZDHLXCUPHSL-UHFFFAOYSA-N
XLogP1.56
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
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3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 102664053
(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
CID 102670703
3-amino-4-[(2-chlorophenyl)methylsulfanylmethyl]benzamide
CID 103288323
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
3-chloro-4-[(3,5-dimethylanilino)methyl]benzamide
CID 102663918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate (CID 102666759) is ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate is CCOC(=O)C(N)CSCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate?
The InChIKey is UWMZDHLXCUPHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-2-19-13(18)11(15)7-20-6-9-4-3-8(12(16)17)5-10(9)14/h3-5,11H,2,6-7,15H2,1H3,(H2,16,17).
What are the key properties of ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate?
ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate has a molecular weight of 316.81 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 102666759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).