[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium

C12H24NO4+ — CID 124825802

IUPAC[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium
SMILESCC[C@H](C)C(=O)[C@H](C(=O)O)[C@@H](O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-8(2)11(15)10(12(16)17)9(14)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3/p+1/t8-,9-,10+/m0/s1
InChIKeyPCWRFOSQWKEJCP-LPEHRKFASA-O
MW246.33 g/mol
LogP0.37
Rot. Bonds7

About [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium

[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium (PubChem CID 124825802) has the molecular formula C12H24NO4+ and a molecular weight of 246.33 g/mol. Its IUPAC name is [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium
PubChem CID124825802
Molecular FormulaC12H24NO4+
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium
SMILESCC[C@H](C)C(=O)[C@H](C(=O)O)[C@@H](O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-8(2)11(15)10(12(16)17)9(14)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3/p+1/t8-,9-,10+/m0/s1
InChIKeyPCWRFOSQWKEJCP-LPEHRKFASA-O
XLogP0.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium
CID 140839360
[2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium
CID 102208996
(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
CID 22601733
(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium
CID 90471706
CID 88513173
CID 88513173
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
[(Z)-3-carboxy-2,13-dihydroxy-4-oxohenicos-5-enyl]-trimethylazanium
CID 171905994
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
methane;(2S)-2-methylbutanoic acid
CID 159302978
iron;2-methylbutanoic acid
CID 175205801
bis(2-methylbutanoic acid);nickel
CID 170549792
ethane;2-methylbutanoic acid
CID 87621166

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium?
The IUPAC name of [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium (CID 124825802) is [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium.
What is the SMILES notation for [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium?
The canonical SMILES for [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium is CC[C@H](C)C(=O)[C@H](C(=O)O)[C@@H](O)C[N+](C)(C)C.
What is the InChIKey of [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium?
The InChIKey is PCWRFOSQWKEJCP-LPEHRKFASA-O. The full InChI is InChI=1S/C12H23NO4/c1-6-8(2)11(15)10(12(16)17)9(14)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3/p+1/t8-,9-,10+/m0/s1.
What are the key properties of [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium?
[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium has a molecular weight of 246.33 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium is sourced from PubChem (CID 124825802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).