(2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione

C12H20N4O9 — CID 69442862

IUPAC(2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione
SMILESNC(=O)C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.O=C1CCC(=O)N1
InChIInChI=1S/C4H8N2O3.C4H7NO4.C4H5NO2/c2*5-2(4(8)9)1-3(6)7;6-3-1-2-4(7)5-3/h2H,1,5H2,(H2,6,7)(H,8,9);2H,1,5H2,(H,6,7)(H,8,9);1-2H2,(H,5,6,7)/t2*2-;/m00./s1
InChIKeyJNWAMHUTTDXPMU-CEOVSRFSSA-N
MW364.31 g/mol
LogP-3.43
Rot. Bonds6

About (2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione

(2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione (PubChem CID 69442862) has the molecular formula C12H20N4O9 and a molecular weight of 364.31 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione
PubChem CID69442862
Molecular FormulaC12H20N4O9
Molecular Weight364.31 g/mol
Exact Mass364.12
IUPAC Name(2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione
SMILESNC(=O)C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.O=C1CCC(=O)N1
InChIInChI=1S/C4H8N2O3.C4H7NO4.C4H5NO2/c2*5-2(4(8)9)1-3(6)7;6-3-1-2-4(7)5-3/h2H,1,5H2,(H2,6,7)(H,8,9);2H,1,5H2,(H,6,7)(H,8,9);1-2H2,(H,5,6,7)/t2*2-;/m00./s1
InChIKeyJNWAMHUTTDXPMU-CEOVSRFSSA-N
XLogP-3.43
TPSA253.20 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 5-3.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione (CID 69442862) is (2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione is NC(=O)C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.O=C1CCC(=O)N1.
What is the InChIKey of (2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione?
The InChIKey is JNWAMHUTTDXPMU-CEOVSRFSSA-N. The full InChI is InChI=1S/C4H8N2O3.C4H7NO4.C4H5NO2/c2*5-2(4(8)9)1-3(6)7;6-3-1-2-4(7)5-3/h2H,1,5H2,(H2,6,7)(H,8,9);2H,1,5H2,(H,6,7)(H,8,9);1-2H2,(H,5,6,7)/t2*2-;/m00./s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione?
(2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione has a molecular weight of 364.31 g/mol, XLogP of -3.43, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid;pyrrolidine-2,5-dione is sourced from PubChem (CID 69442862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).