3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid

C20H22O4S — CID 69050988

IUPAC3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid
SMILESO=C(O)CCSC(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22O4S/c21-18(22)11-12-25-20(15-19(23)24,13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,21,22)(H,23,24)
InChIKeyCOBJLKUUPXORRO-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.89
Rot. Bonds10

About 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid

3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid (PubChem CID 69050988) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid
PubChem CID69050988
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid
SMILESO=C(O)CCSC(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22O4S/c21-18(22)11-12-25-20(15-19(23)24,13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,21,22)(H,23,24)
InChIKeyCOBJLKUUPXORRO-UHFFFAOYSA-N
XLogP3.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid?
The IUPAC name of 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid (CID 69050988) is 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid.
What is the SMILES notation for 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid?
The canonical SMILES for 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid is O=C(O)CCSC(CC(=O)O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid?
The InChIKey is COBJLKUUPXORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c21-18(22)11-12-25-20(15-19(23)24,13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,21,22)(H,23,24).
What are the key properties of 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid?
3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid has a molecular weight of 358.46 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-(2-carboxyethylsulfanyl)-4-phenylbutanoic acid is sourced from PubChem (CID 69050988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).