[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid

C13H22NO8+ — CID 10286492

IUPAC[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H17NO4.C4H4O4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;5-3(6)1-2-4(7)8/h8H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+/t8-;/m1./s1
InChIKeyYAWYRGBPGBNSRQ-XQGNFNNSSA-O
MW320.32 g/mol
LogP-0.19
Rot. Bonds7

About [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid

[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid (PubChem CID 10286492) has the molecular formula C13H22NO8+ and a molecular weight of 320.32 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
PubChem CID10286492
Molecular FormulaC13H22NO8+
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H17NO4.C4H4O4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;5-3(6)1-2-4(7)8/h8H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+/t8-;/m1./s1
InChIKeyYAWYRGBPGBNSRQ-XQGNFNNSSA-O
XLogP-0.19
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium
CID 11952950
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate
CID 11602334
[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium
CID 89059987
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
[3-carboxy-2-[(5E,10E)-11-carboxyundeca-5,10-dienoyl]oxypropyl]-trimethylazanium
CID 156961845
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid?
The IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid (CID 10286492) is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid.
What is the SMILES notation for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid?
The canonical SMILES for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid is CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid?
The InChIKey is YAWYRGBPGBNSRQ-XQGNFNNSSA-O. The full InChI is InChI=1S/C9H17NO4.C4H4O4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;5-3(6)1-2-4(7)8/h8H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+/t8-;/m1./s1.
What are the key properties of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid?
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid has a molecular weight of 320.32 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid is sourced from PubChem (CID 10286492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).