2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid

C18H24O6S — CID 22080608

IUPAC2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid
SMILESCCOC(=O)C(CSCC(Cc1ccccc1)C(=O)O)C(=O)OCC
InChIInChI=1S/C18H24O6S/c1-3-23-17(21)15(18(22)24-4-2)12-25-11-14(16(19)20)10-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,19,20)
InChIKeyCHTVKNJANIRORS-UHFFFAOYSA-N
MW368.45 g/mol
LogP2.41
Rot. Bonds11

About 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid

2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid (PubChem CID 22080608) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid
PubChem CID22080608
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Name2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid
SMILESCCOC(=O)C(CSCC(Cc1ccccc1)C(=O)O)C(=O)OCC
InChIInChI=1S/C18H24O6S/c1-3-23-17(21)15(18(22)24-4-2)12-25-11-14(16(19)20)10-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,19,20)
InChIKeyCHTVKNJANIRORS-UHFFFAOYSA-N
XLogP2.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid?
The IUPAC name of 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid (CID 22080608) is 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid?
The canonical SMILES for 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid is CCOC(=O)C(CSCC(Cc1ccccc1)C(=O)O)C(=O)OCC.
What is the InChIKey of 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid?
The InChIKey is CHTVKNJANIRORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6S/c1-3-23-17(21)15(18(22)24-4-2)12-25-11-14(16(19)20)10-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,19,20).
What are the key properties of 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid?
2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid has a molecular weight of 368.45 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid is sourced from PubChem (CID 22080608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).