(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate

C11H23NO3 — CID 162451259

IUPAC(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(C)(C)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H23NO3/c1-10(2,3)11(15,7-9(13)14)8-12(4,5)6/h15H,7-8H2,1-6H3/t11-/m1/s1
InChIKeyQSRXLORFOFQDFR-LLVKDONJSA-N
MW217.31 g/mol
LogP-0.39
Rot. Bonds4

About (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate

(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate (PubChem CID 162451259) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate.

Molecular Properties

Compound Name(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
PubChem CID162451259
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(C)(C)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H23NO3/c1-10(2,3)11(15,7-9(13)14)8-12(4,5)6/h15H,7-8H2,1-6H3/t11-/m1/s1
InChIKeyQSRXLORFOFQDFR-LLVKDONJSA-N
XLogP-0.39
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate
CID 175847755
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
3,5-dihydroxy-3-methylpentanoate;tetramethylazanium
CID 175459408
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
CID 131713488
3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 171779343
3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 150960596

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate?
The IUPAC name of (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate (CID 162451259) is (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate.
What is the SMILES notation for (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate?
The canonical SMILES for (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate is CC(C)(C)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate?
The InChIKey is QSRXLORFOFQDFR-LLVKDONJSA-N. The full InChI is InChI=1S/C11H23NO3/c1-10(2,3)11(15,7-9(13)14)8-12(4,5)6/h15H,7-8H2,1-6H3/t11-/m1/s1.
What are the key properties of (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate?
(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate has a molecular weight of 217.31 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate is sourced from PubChem (CID 162451259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).