(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid

C10H13NO4 — CID 11564732

IUPAC(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-3-6(2)9(10(14)15)11-7(12)4-5-8(11)13/h4-6,9H,3H2,1-2H3,(H,14,15)/t6-,9-/m0/s1
InChIKeyQKTVJFYSLOTNGG-RCOVLWMOSA-N
MW211.22 g/mol
LogP0.41
Rot. Bonds4

About (2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid

(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid (PubChem CID 11564732) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
PubChem CID11564732
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-3-6(2)9(10(14)15)11-7(12)4-5-8(11)13/h4-6,9H,3H2,1-2H3,(H,14,15)/t6-,9-/m0/s1
InChIKeyQKTVJFYSLOTNGG-RCOVLWMOSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.41
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,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid (CID 11564732) is (2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of (2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid?
The InChIKey is QKTVJFYSLOTNGG-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-6(2)9(10(14)15)11-7(12)4-5-8(11)13/h4-6,9H,3H2,1-2H3,(H,14,15)/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid?
(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid is sourced from PubChem (CID 11564732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).