(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate

C12H23NO5 — CID 156960855

IUPAC(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC(C)[C@@H](O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H23NO5/c1-8(2)11(16)12(17)18-9(6-10(14)15)7-13(3,4)5/h8-9,11,16H,6-7H2,1-5H3/t9-,11-/m1/s1
InChIKeyFANTUGMIEAASNP-MWLCHTKSSA-N
MW261.32 g/mol
LogP-1.24
Rot. Bonds7

About (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate

(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156960855) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156960855
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCC(C)[C@@H](O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H23NO5/c1-8(2)11(16)12(17)18-9(6-10(14)15)7-13(3,4)5/h8-9,11,16H,6-7H2,1-5H3/t9-,11-/m1/s1
InChIKeyFANTUGMIEAASNP-MWLCHTKSSA-N
XLogP-1.24
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156963016
(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
CID 57347276
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate
CID 167418315
magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 53340052

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156960855) is (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate is CC(C)[C@@H](O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is FANTUGMIEAASNP-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H23NO5/c1-8(2)11(16)12(17)18-9(6-10(14)15)7-13(3,4)5/h8-9,11,16H,6-7H2,1-5H3/t9-,11-/m1/s1.
What are the key properties of (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate?
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 261.32 g/mol, XLogP of -1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156960855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).