2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C11H14N2O7S — CID 23647354

IUPAC2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-5(14)12-6(11(19)20)4-21-7-2-8(15)13(10(7)18)3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,16,17)(H,19,20)
InChIKeyQKQXHWPRHPDOOT-UHFFFAOYSA-N
MW318.31 g/mol
LogP-1.48
Rot. Bonds7

About 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 23647354) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID23647354
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-5(14)12-6(11(19)20)4-21-7-2-8(15)13(10(7)18)3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,16,17)(H,19,20)
InChIKeyQKQXHWPRHPDOOT-UHFFFAOYSA-N
XLogP-1.48
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 23647354) is 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CC(=O)NC(CSC1CC(=O)N(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is QKQXHWPRHPDOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-5(14)12-6(11(19)20)4-21-7-2-8(15)13(10(7)18)3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,16,17)(H,19,20).
What are the key properties of 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 318.31 g/mol, XLogP of -1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 23647354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).