5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate

C12H21NO6 — CID 163322070

IUPAC5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate
SMILES[2H][13C]([2H])([2H])[N+](C)(C)CC(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)/i1+1D3
InChIKeyNXJAXUYOQLTISD-KQORAOOSSA-N
MW279.31 g/mol
LogP-1.00
Rot. Bonds10

About 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate

5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate (PubChem CID 163322070) has the molecular formula C12H21NO6 and a molecular weight of 279.31 g/mol. Its IUPAC name is 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate.

Molecular Properties

Compound Name5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate
PubChem CID163322070
Molecular FormulaC12H21NO6
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate
SMILES[2H][13C]([2H])([2H])[N+](C)(C)CC(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)/i1+1D3
InChIKeyNXJAXUYOQLTISD-KQORAOOSSA-N
XLogP-1.00
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
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-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate
CID 134821688
(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate
CID 169446566
[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162641236
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate
CID 129316415
[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium
CID 169441256
[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 169446894
[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium
CID 131668305
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate
CID 129316412
3-(11-carboxy-10-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961893

Frequently Asked Questions

What is the IUPAC name of 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate?
The IUPAC name of 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate (CID 163322070) is 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate.
What is the SMILES notation for 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate?
The canonical SMILES for 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate is [2H][13C]([2H])([2H])[N+](C)(C)CC(CC(=O)O)OC(=O)CCCC(=O)[O-].
What is the InChIKey of 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate?
The InChIKey is NXJAXUYOQLTISD-KQORAOOSSA-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)/i1+1D3.
What are the key properties of 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate?
5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate has a molecular weight of 279.31 g/mol, XLogP of -1.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate is sourced from PubChem (CID 163322070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).