[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium

C9H18NO4+ — CID 18231

IUPAC[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
SMILESCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1
InChIKeyRDHQFKQIGNGIED-QMMMGPOBSA-O
MW204.25 g/mol
LogP0.10
Rot. Bonds5

About [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium

[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium (PubChem CID 18231) has the molecular formula C9H18NO4+ and a molecular weight of 204.25 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
PubChem CID18231
Molecular FormulaC9H18NO4+
Molecular Weight204.25 g/mol
Exact Mass204.12
IUPAC Name[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
SMILESCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1
InChIKeyRDHQFKQIGNGIED-QMMMGPOBSA-O
XLogP0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium (CID 18231) is [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium is CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium?
The InChIKey is RDHQFKQIGNGIED-QMMMGPOBSA-O. The full InChI is InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium?
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium has a molecular weight of 204.25 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 18231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).