[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium

C11H20NO6+ — CID 169446575

IUPAC[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
SMILES[13CH3][N+]([13CH3])([13CH3])C[C@@H](CC(=O)O)OC(=O)CCC(=O)O
InChIInChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)/p+1/t8-/m1/s1/i1+1,2+1,3+1
InChIKeyHAEVNYBCYZZDFL-CRDGYOKGSA-O
MW265.26 g/mol
LogP-0.06
Rot. Bonds8

About [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium

[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium (PubChem CID 169446575) has the molecular formula C11H20NO6+ and a molecular weight of 265.26 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
PubChem CID169446575
Molecular FormulaC11H20NO6+
Molecular Weight265.26 g/mol
Exact Mass265.14
IUPAC Name[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
SMILES[13CH3][N+]([13CH3])([13CH3])C[C@@H](CC(=O)O)OC(=O)CCC(=O)O
InChIInChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)/p+1/t8-/m1/s1/i1+1,2+1,3+1
InChIKeyHAEVNYBCYZZDFL-CRDGYOKGSA-O
XLogP-0.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.06
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

[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium
CID 156960914
5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate
CID 134821688
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
CID 156962590
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
CID 156962320

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium?
The IUPAC name of [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium (CID 169446575) is [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium.
What is the SMILES notation for [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium?
The canonical SMILES for [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium is [13CH3][N+]([13CH3])([13CH3])C[C@@H](CC(=O)O)OC(=O)CCC(=O)O.
What is the InChIKey of [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium?
The InChIKey is HAEVNYBCYZZDFL-CRDGYOKGSA-O. The full InChI is InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)/p+1/t8-/m1/s1/i1+1,2+1,3+1.
What are the key properties of [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium?
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium has a molecular weight of 265.26 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium is sourced from PubChem (CID 169446575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).