(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid

C9H13NO4 — CID 2046817

IUPAC(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H13NO4/c1-5(2)8(9(13)14)10-6(11)3-4-7(10)12/h5,8H,3-4H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyJDYJYXLXWZCRFG-QMMMGPOBSA-N
MW199.21 g/mol
LogP0.24
Rot. Bonds3

About (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid

(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid (PubChem CID 2046817) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid
PubChem CID2046817
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H13NO4/c1-5(2)8(9(13)14)10-6(11)3-4-7(10)12/h5,8H,3-4H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyJDYJYXLXWZCRFG-QMMMGPOBSA-N
XLogP0.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid (CID 2046817) is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid?
The InChIKey is JDYJYXLXWZCRFG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(2)8(9(13)14)10-6(11)3-4-7(10)12/h5,8H,3-4H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid?
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 2046817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).