(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate

C11H19NO6 — CID 91825610

IUPAC(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(C(=O)O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m1/s1
InChIKeyXROYFEWIXXCPAW-BRFYHDHCSA-N
MW261.27 g/mol
LogP-1.53
Rot. Bonds7

About (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate

(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 91825610) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID91825610
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(C(=O)O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m1/s1
InChIKeyXROYFEWIXXCPAW-BRFYHDHCSA-N
XLogP-1.53
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156960855
(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118437373
3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate
CID 87298828
[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride
CID 71750420
3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961424
(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
CID 57347276
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 91825610) is (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate is CC(C(=O)O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is XROYFEWIXXCPAW-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m1/s1.
What are the key properties of (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate?
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 261.27 g/mol, XLogP of -1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 91825610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).