2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid

C13H16ClNO3S — CID 62628182

IUPAC2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-9(13(17)18)15(2)12(16)8-19-7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyPJYXOCQDRUPXJR-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.50
Rot. Bonds6

About 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid

2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid (PubChem CID 62628182) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid
PubChem CID62628182
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-9(13(17)18)15(2)12(16)8-19-7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyPJYXOCQDRUPXJR-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid (CID 62628182) is 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid?
The InChIKey is PJYXOCQDRUPXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9(13(17)18)15(2)12(16)8-19-7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid?
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid has a molecular weight of 301.79 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 62628182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).