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

C9H13NO5 — CID 68872247

IUPAC(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid
SMILESCC(C)[C@](O)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H13NO5/c1-5(2)9(15,8(13)14)10-6(11)3-4-7(10)12/h5,15H,3-4H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyNMVHUDQPRHANNL-VIFPVBQESA-N
MW215.20 g/mol
LogP-0.44
Rot. Bonds3

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

(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid (PubChem CID 68872247) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid
PubChem CID68872247
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid
SMILESCC(C)[C@](O)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C9H13NO5/c1-5(2)9(15,8(13)14)10-6(11)3-4-7(10)12/h5,15H,3-4H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyNMVHUDQPRHANNL-VIFPVBQESA-N
XLogP-0.44
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-2-ethylbutanoic acid
CID 78969508
2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid
CID 118208289
2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 2770225
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine
CID 173139216
1-[2-(2,5-dioxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-2,5-dione
CID 58388473
2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid
CID 67320218
2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-methylbutanoic acid
CID 65221997
carbonic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrolidine-2,5-dione
CID 52987775
tert-butyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoate
CID 66720483
2-cyclopropyl-2-(2,6-dioxopiperidin-1-yl)propanoic acid
CID 61345098
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
(2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 21053788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid (CID 68872247) is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid is CC(C)[C@](O)(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid?
The InChIKey is NMVHUDQPRHANNL-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13NO5/c1-5(2)9(15,8(13)14)10-6(11)3-4-7(10)12/h5,15H,3-4H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid?
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid has a molecular weight of 215.20 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 68872247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).