[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate

C11H24N2O7S — CID 11602334

IUPAC[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.NCCS(=O)(=O)[O-]
InChIInChI=1S/C9H17NO4.C2H7NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;3-1-2-7(4,5)6/h8H,5-6H2,1-4H3;1-3H2,(H,4,5,6)/t8-;/m1./s1
InChIKeyBQGBBTYEIVIBIO-DDWIOCJRSA-N
MW328.39 g/mol
LogP-1.41
Rot. Bonds7

About [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate

[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate (PubChem CID 11602334) has the molecular formula C11H24N2O7S and a molecular weight of 328.39 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate
PubChem CID11602334
Molecular FormulaC11H24N2O7S
Molecular Weight328.39 g/mol
Exact Mass328.13
IUPAC Name[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate
SMILESCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.NCCS(=O)(=O)[O-]
InChIInChI=1S/C9H17NO4.C2H7NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;3-1-2-7(4,5)6/h8H,5-6H2,1-4H3;1-3H2,(H,4,5,6)/t8-;/m1./s1
InChIKeyBQGBBTYEIVIBIO-DDWIOCJRSA-N
XLogP-1.41
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate
CID 85295378
[(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
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
CID 131851310
CID 131851310
[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium
CID 89059987
(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium
CID 5071776

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate?
The IUPAC name of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate (CID 11602334) is [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate?
The canonical SMILES for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate is CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.NCCS(=O)(=O)[O-].
What is the InChIKey of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate?
The InChIKey is BQGBBTYEIVIBIO-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H17NO4.C2H7NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;3-1-2-7(4,5)6/h8H,5-6H2,1-4H3;1-3H2,(H,4,5,6)/t8-;/m1./s1.
What are the key properties of [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate?
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate has a molecular weight of 328.39 g/mol, XLogP of -1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2-aminoethanesulfonate is sourced from PubChem (CID 11602334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).