[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium

C18H38N2O11+2 — CID 11952950

About [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium

[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium (PubChem CID 11952950) has the molecular formula C18H38N2O11+2 and a molecular weight of 458.51 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

• Compound Name: [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium
• PubChem CID: 11952950
• Molecular Formula: C18H38N2O11+2
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.25
• IUPAC Name: [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium
• SMILES: CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.C[N+](C)(C)CCO.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C9H17NO4.C5H14NO.C4H6O6/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h8H,5-6H2,1-4H3;7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q;+1;/p+1/t8-;;/m1../s1
• InChIKey: KOXCWKCABUPHBP-YCBDHFTFSA-O
• XLogP: -2.34
• TPSA: 198.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium?

The IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium (CID 11952950) is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium.

What is the SMILES notation for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium?

The canonical SMILES for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium is CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.C[N+](C)(C)CCO.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium?

The InChIKey is KOXCWKCABUPHBP-YCBDHFTFSA-O. The full InChI is InChI=1S/C9H17NO4.C5H14NO.C4H6O6/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h8H,5-6H2,1-4H3;7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q;+1;/p+1/t8-;;/m1../s1.

What are the key properties of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium?

[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 458.51 g/mol, XLogP of -2.34, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 11952950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).