3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate

C13H23NO7 — CID 156961424

IUPAC3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCC(C(=O)O)C(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C13H23NO7/c1-8(13(19)20)10(15)6-12(18)21-9(5-11(16)17)7-14(2,3)4/h8-10,15H,5-7H2,1-4H3,(H-,16,17,19,20)
InChIKeyYCBJGNWIYBPVHF-UHFFFAOYSA-N
MW305.33 g/mol
LogP-1.78
Rot. Bonds9

About 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate

3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156961424) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156961424
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCC(C(=O)O)C(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C13H23NO7/c1-8(13(19)20)10(15)6-12(18)21-9(5-11(16)17)7-14(2,3)4/h8-10,15H,5-7H2,1-4H3,(H-,16,17,19,20)
InChIKeyYCBJGNWIYBPVHF-UHFFFAOYSA-N
XLogP-1.78
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118437373
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962611
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 53340052
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 169441884
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate (CID 156961424) is 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate is CC(C(=O)O)C(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is YCBJGNWIYBPVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO7/c1-8(13(19)20)10(15)6-12(18)21-9(5-11(16)17)7-14(2,3)4/h8-10,15H,5-7H2,1-4H3,(H-,16,17,19,20).
What are the key properties of 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate?
3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 305.33 g/mol, XLogP of -1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).