2-amino-3-methylbutanoic acid;pyrrole-2,5-dione

C9H14N2O4 — CID 69198305

IUPAC2-amino-3-methylbutanoic acid;pyrrole-2,5-dione
SMILESCC(C)C(N)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C5H11NO2.C4H3NO2/c1-3(2)4(6)5(7)8;6-3-1-2-4(7)5-3/h3-4H,6H2,1-2H3,(H,7,8);1-2H,(H,5,6,7)
InChIKeyYPKWJBVEQMBUOG-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.75
Rot. Bonds2

About 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione

2-amino-3-methylbutanoic acid;pyrrole-2,5-dione (PubChem CID 69198305) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name2-amino-3-methylbutanoic acid;pyrrole-2,5-dione
PubChem CID69198305
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-amino-3-methylbutanoic acid;pyrrole-2,5-dione
SMILESCC(C)C(N)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C5H11NO2.C4H3NO2/c1-3(2)4(6)5(7)8;6-3-1-2-4(7)5-3/h3-4H,6H2,1-2H3,(H,7,8);1-2H,(H,5,6,7)
InChIKeyYPKWJBVEQMBUOG-UHFFFAOYSA-N
XLogP-0.75
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
2-bromopropanoic acid;pyrrole-2,5-dione
CID 131740615
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
silver 2-amino-3-methylbutanoic acid
CID 19021116
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914
(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride
CID 87642721
(2S)-2-amino-3-methylbutanamide;(2S)-2-amino-3-methylbutanoic acid
CID 175839028

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione?
The IUPAC name of 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione (CID 69198305) is 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione.
What is the SMILES notation for 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione?
The canonical SMILES for 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione is CC(C)C(N)C(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione?
The InChIKey is YPKWJBVEQMBUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C4H3NO2/c1-3(2)4(6)5(7)8;6-3-1-2-4(7)5-3/h3-4H,6H2,1-2H3,(H,7,8);1-2H,(H,5,6,7).
What are the key properties of 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione?
2-amino-3-methylbutanoic acid;pyrrole-2,5-dione has a molecular weight of 214.22 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 69198305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).