[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium

C13H24NO6+ — CID 174950971

IUPAC[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
SMILESCC(CC(=O)O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1/t9?,10-/m0/s1
InChIKeyHFCPFJNSBPQJDP-AXDSSHIGSA-O
MW290.34 g/mol
LogP0.58
Rot. Bonds9

About [(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium

[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium (PubChem CID 174950971) has the molecular formula C13H24NO6+ and a molecular weight of 290.34 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
PubChem CID174950971
Molecular FormulaC13H24NO6+
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Name[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
SMILESCC(CC(=O)O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1/t9?,10-/m0/s1
InChIKeyHFCPFJNSBPQJDP-AXDSSHIGSA-O
XLogP0.58
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.58
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-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium
CID 156960914
[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961201
[3-carboxy-2-(3-methyldecanoyloxy)propyl]-trimethylazanium
CID 156960966
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
5-(1,3-dihydroxypropan-2-yloxy)-3-methyl-5-oxopentanoic acid
CID 175567598
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium
CID 167418351
[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
CID 156962590
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium (CID 174950971) is [(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium is CC(CC(=O)O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium?
The InChIKey is HFCPFJNSBPQJDP-AXDSSHIGSA-O. The full InChI is InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1/t9?,10-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium?
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium has a molecular weight of 290.34 g/mol, XLogP of 0.58, 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-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium is sourced from PubChem (CID 174950971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).