2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid

C15H20O4S — CID 69325060

IUPAC2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid
SMILESCc1cccc(CC(CSCCC(=O)O)C(=O)O)c1C
InChIInChI=1S/C15H20O4S/c1-10-4-3-5-12(11(10)2)8-13(15(18)19)9-20-7-6-14(16)17/h3-5,13H,6-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCHBKEFFAFAFRJV-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.75
Rot. Bonds8

About 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid

2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid (PubChem CID 69325060) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid
PubChem CID69325060
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid
SMILESCc1cccc(CC(CSCCC(=O)O)C(=O)O)c1C
InChIInChI=1S/C15H20O4S/c1-10-4-3-5-12(11(10)2)8-13(15(18)19)9-20-7-6-14(16)17/h3-5,13H,6-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCHBKEFFAFAFRJV-UHFFFAOYSA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid?
The IUPAC name of 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid (CID 69325060) is 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid is Cc1cccc(CC(CSCCC(=O)O)C(=O)O)c1C.
What is the InChIKey of 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid?
The InChIKey is CHBKEFFAFAFRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10-4-3-5-12(11(10)2)8-13(15(18)19)9-20-7-6-14(16)17/h3-5,13H,6-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid?
2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid is sourced from PubChem (CID 69325060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).