[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium

C12H22NO6+ — CID 53481623

IUPAC[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCCC(=O)O
InChIInChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/p+1/t9-/m0/s1
InChIKeyNXJAXUYOQLTISD-VIFPVBQESA-O
MW276.31 g/mol
LogP0.33
Rot. Bonds9

About [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium

[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium (PubChem CID 53481623) has the molecular formula C12H22NO6+ and a molecular weight of 276.31 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
PubChem CID53481623
Molecular FormulaC12H22NO6+
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCCC(=O)O
InChIInChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/p+1/t9-/m0/s1
InChIKeyNXJAXUYOQLTISD-VIFPVBQESA-O
XLogP0.33
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate
CID 134821688
[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
CID 156962320
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162641236
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
CID 156961255

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium (CID 53481623) is [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium is C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCCC(=O)O.
What is the InChIKey of [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium?
The InChIKey is NXJAXUYOQLTISD-VIFPVBQESA-O. The full InChI is InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/p+1/t9-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium?
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium has a molecular weight of 276.31 g/mol, XLogP of 0.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 53481623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).