(E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium

C19H36N4O10+2 — CID 135547887

About (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium

(E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium (PubChem CID 135547887) has the molecular formula C19H36N4O10+2 and a molecular weight of 480.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium
• PubChem CID: 135547887
• Molecular Formula: C19H36N4O10+2
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.24
• IUPAC Name: (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium
• SMILES: CC(C)CC(=O)O[C@H](C[N+](C)(C)C)C(=O)O.C[N+](CC(=O)O)=C(N)N.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C11H21NO4.C4H9N3O2.C4H4O4/c1-8(2)6-10(13)16-9(11(14)15)7-12(3,4)5;1-7(4(5)6)2-3(8)9;5-3(6)1-2-4(7)8/h8-9H,6-7H2,1-5H3;2H2,1H3,(H4,5,6,8,9);1-2H,(H,5,6)(H,7,8)/p+2/b;;2-1+/t9-;;/m1../s1
• InChIKey: XULHVQMXZSNAFK-HGNKMPSDSA-P
• XLogP: -1.57
• TPSA: 230.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium?

The IUPAC name of (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium (CID 135547887) is (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium.

What is the SMILES notation for (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium?

The canonical SMILES for (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium is CC(C)CC(=O)O[C@H](C[N+](C)(C)C)C(=O)O.C[N+](CC(=O)O)=C(N)N.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium?

The InChIKey is XULHVQMXZSNAFK-HGNKMPSDSA-P. The full InChI is InChI=1S/C11H21NO4.C4H9N3O2.C4H4O4/c1-8(2)6-10(13)16-9(11(14)15)7-12(3,4)5;1-7(4(5)6)2-3(8)9;5-3(6)1-2-4(7)8/h8-9H,6-7H2,1-5H3;2H2,1H3,(H4,5,6,8,9);1-2H,(H,5,6)(H,7,8)/p+2/b;;2-1+/t9-;;/m1../s1.

What are the key properties of (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium?

(E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium has a molecular weight of 480.52 g/mol, XLogP of -1.57, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium is sourced from PubChem (CID 135547887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).