2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid

C14H18O5S — CID 123123329

IUPAC2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
SMILESO=C(O)CCCS(=O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18O5S/c15-13(16)7-4-10-20(19)12(14(17)18)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)(H,17,18)
InChIKeyFLZZVTHVCIVTFV-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.69
Rot. Bonds9

About 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid

2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid (PubChem CID 123123329) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
PubChem CID123123329
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
SMILESO=C(O)CCCS(=O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18O5S/c15-13(16)7-4-10-20(19)12(14(17)18)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)(H,17,18)
InChIKeyFLZZVTHVCIVTFV-UHFFFAOYSA-N
XLogP1.69
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 123118870
2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
CID 123119726
4-phenyl-2-propan-2-ylsulfinylbutanoic acid
CID 123112541
2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid
CID 123116575
15-phenylpentadecanoic acid
CID 2737151
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355
2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid
CID 123101724
3-(3-phenylpropylsulfinyl)butanoic acid
CID 66114813
lanthanum;3-phenylpropanoic acid
CID 174887955
2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid
CID 113474055
2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid
CID 123102750
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid?
The IUPAC name of 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid (CID 123123329) is 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid?
The canonical SMILES for 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid is O=C(O)CCCS(=O)C(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid?
The InChIKey is FLZZVTHVCIVTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c15-13(16)7-4-10-20(19)12(14(17)18)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)(H,17,18).
What are the key properties of 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid?
2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid is sourced from PubChem (CID 123123329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).