[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium

C14H26NO6+ — CID 156960914

IUPAC[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium
SMILESC[C@@H](CCC(=O)O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C14H25NO6/c1-10(5-6-12(16)17)7-14(20)21-11(8-13(18)19)9-15(2,3)4/h10-11H,5-9H2,1-4H3,(H-,16,17,18,19)/p+1/t10-,11+/m0/s1
InChIKeyQUTVQBTYWOJSOG-WDEREUQCSA-O
MW304.36 g/mol
LogP0.97
Rot. Bonds10

About [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium (PubChem CID 156960914) has the molecular formula C14H26NO6+ and a molecular weight of 304.36 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium
PubChem CID156960914
Molecular FormulaC14H26NO6+
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium
SMILESC[C@@H](CCC(=O)O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C14H25NO6/c1-10(5-6-12(16)17)7-14(20)21-11(8-13(18)19)9-15(2,3)4/h10-11H,5-9H2,1-4H3,(H-,16,17,18,19)/p+1/t10-,11+/m0/s1
InChIKeyQUTVQBTYWOJSOG-WDEREUQCSA-O
XLogP0.97
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 50.97
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-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
CID 156962590
[3-carboxy-2-(3-methyldecanoyloxy)propyl]-trimethylazanium
CID 156960966
[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961201
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
[3-carboxy-2-(4-methyltetracosanoyloxy)propyl]-trimethylazanium
CID 156961363
[3-carboxy-2-(4-methyltetradecanoyloxy)propyl]-trimethylazanium
CID 156961039
[3-carboxy-2-(4-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961203
[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
CID 156961255
[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium
CID 156960940
[3-carboxy-2-(11-methyltridecanoyloxy)propyl]-trimethylazanium
CID 156961011

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium (CID 156960914) is [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium is C[C@@H](CCC(=O)O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium?
The InChIKey is QUTVQBTYWOJSOG-WDEREUQCSA-O. The full InChI is InChI=1S/C14H25NO6/c1-10(5-6-12(16)17)7-14(20)21-11(8-13(18)19)9-15(2,3)4/h10-11H,5-9H2,1-4H3,(H-,16,17,18,19)/p+1/t10-,11+/m0/s1.
What are the key properties of [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium has a molecular weight of 304.36 g/mol, XLogP of 0.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156960914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).