2-aminobutanedioic acid;but-2-enedioic acid

C8H11NO8 — CID 173065727

IUPAC2-aminobutanedioic acid;but-2-enedioic acid
SMILESNC(CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H7NO4.C4H4O4/c5-2(4(8)9)1-3(6)7;5-3(6)1-2-4(7)8/h2H,1,5H2,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8)
InChIKeyWXZFXUXIIJNJSR-UHFFFAOYSA-N
MW249.17 g/mol
LogP-1.42
Rot. Bonds5

About 2-aminobutanedioic acid;but-2-enedioic acid

2-aminobutanedioic acid;but-2-enedioic acid (PubChem CID 173065727) has the molecular formula C8H11NO8 and a molecular weight of 249.17 g/mol. Its IUPAC name is 2-aminobutanedioic acid;but-2-enedioic acid.

Molecular Properties

Compound Name2-aminobutanedioic acid;but-2-enedioic acid
PubChem CID173065727
Molecular FormulaC8H11NO8
Molecular Weight249.17 g/mol
Exact Mass249.05
IUPAC Name2-aminobutanedioic acid;but-2-enedioic acid
SMILESNC(CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H7NO4.C4H4O4/c5-2(4(8)9)1-3(6)7;5-3(6)1-2-4(7)8/h2H,1,5H2,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8)
InChIKeyWXZFXUXIIJNJSR-UHFFFAOYSA-N
XLogP-1.42
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-aminobutanedioic acid;oxaldehydic acid
CID 146197472
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-aminobutanedioic acid;molybdenum
CID 76550864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
CID 131864134
CID 131864134
(Z)-5-amino-4-oxohept-2-enedioic acid
CID 150051706
(2R)-2-aminobutanedioic acid;zinc;hydrate
CID 156758175
CID 173060561
CID 173060561

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;but-2-enedioic acid?
The IUPAC name of 2-aminobutanedioic acid;but-2-enedioic acid (CID 173065727) is 2-aminobutanedioic acid;but-2-enedioic acid.
What is the SMILES notation for 2-aminobutanedioic acid;but-2-enedioic acid?
The canonical SMILES for 2-aminobutanedioic acid;but-2-enedioic acid is NC(CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of 2-aminobutanedioic acid;but-2-enedioic acid?
The InChIKey is WXZFXUXIIJNJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4.C4H4O4/c5-2(4(8)9)1-3(6)7;5-3(6)1-2-4(7)8/h2H,1,5H2,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8).
What are the key properties of 2-aminobutanedioic acid;but-2-enedioic acid?
2-aminobutanedioic acid;but-2-enedioic acid has a molecular weight of 249.17 g/mol, XLogP of -1.42, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;but-2-enedioic acid is sourced from PubChem (CID 173065727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).