5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate

C12H21NO6 — CID 134821688

IUPAC5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate
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)/t9-/m1/s1
InChIKeyNXJAXUYOQLTISD-SECBINFHSA-N
MW275.30 g/mol
LogP-1.00
Rot. Bonds9

About 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate

5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate (PubChem CID 134821688) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate.

Molecular Properties

Compound Name5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate
PubChem CID134821688
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate
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)/t9-/m1/s1
InChIKeyNXJAXUYOQLTISD-SECBINFHSA-N
XLogP-1.00
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate
CID 163322070
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[(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-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
3-(11-carboxy-10-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961893

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate?
The IUPAC name of 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate (CID 134821688) is 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate.
What is the SMILES notation for 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate?
The canonical SMILES for 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate is C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCC(=O)[O-].
What is the InChIKey of 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate?
The InChIKey is NXJAXUYOQLTISD-SECBINFHSA-N. 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)/t9-/m1/s1.
What are the key properties of 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate?
5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate has a molecular weight of 275.30 g/mol, XLogP of -1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate is sourced from PubChem (CID 134821688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).