3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid

C13H17NO4S — CID 10564923

IUPAC3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid
SMILESCSc1c(C)cc(OC(=O)NCCC(=O)O)cc1C
InChIInChI=1S/C13H17NO4S/c1-8-6-10(7-9(2)12(8)19-3)18-13(17)14-5-4-11(15)16/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyIVVMUAIYUQYOFR-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.59
Rot. Bonds5

About 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid

3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid (PubChem CID 10564923) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid
PubChem CID10564923
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid
SMILESCSc1c(C)cc(OC(=O)NCCC(=O)O)cc1C
InChIInChI=1S/C13H17NO4S/c1-8-6-10(7-9(2)12(8)19-3)18-13(17)14-5-4-11(15)16/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyIVVMUAIYUQYOFR-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid (CID 10564923) is 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid is CSc1c(C)cc(OC(=O)NCCC(=O)O)cc1C.
What is the InChIKey of 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid?
The InChIKey is IVVMUAIYUQYOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8-6-10(7-9(2)12(8)19-3)18-13(17)14-5-4-11(15)16/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid?
3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-methylsulfanylphenoxy)carbonylamino]propanoic acid is sourced from PubChem (CID 10564923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).