(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

C11H16N2O5S — CID 46224583

IUPAC(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)O)C1=O
InChIInChI=1S/C11H16N2O5S/c1-3-13-9(15)4-8(10(13)16)19-5-7(11(17)18)12-6(2)14/h7-8H,3-5H2,1-2H3,(H,12,14)(H,17,18)/t7-,8?/m0/s1
InChIKeyBJQYLFDVNJHIBW-JAMMHHFISA-N
MW288.32 g/mol
LogP-0.54
Rot. Bonds6

About (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 46224583) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID46224583
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESCCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)O)C1=O
InChIInChI=1S/C11H16N2O5S/c1-3-13-9(15)4-8(10(13)16)19-5-7(11(17)18)12-6(2)14/h7-8H,3-5H2,1-2H3,(H,12,14)(H,17,18)/t7-,8?/m0/s1
InChIKeyBJQYLFDVNJHIBW-JAMMHHFISA-N
XLogP-0.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 46224583) is (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)O)C1=O.
What is the InChIKey of (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is BJQYLFDVNJHIBW-JAMMHHFISA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-3-13-9(15)4-8(10(13)16)19-5-7(11(17)18)12-6(2)14/h7-8H,3-5H2,1-2H3,(H,12,14)(H,17,18)/t7-,8?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 288.32 g/mol, XLogP of -0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 46224583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).