4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate

C24H39NO6 — CID 163121804

IUPAC4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate
SMILESCC[C@@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)O)O[C@H]1[C@@H](CC)C1=C(C(=O)[O-])C[NH+](C)C=C1
InChIInChI=1S/C24H39NO6/c1-6-15(20(26)11-21(27)28)12-24(4)13-16(7-2)22(31-24)17(8-3)18-9-10-25(5)14-19(18)23(29)30/h9-10,15-17,20,22,26H,6-8,11-14H2,1-5H3,(H,27,28)(H,29,30)/t15-,16-,17+,20-,22-,24-/m1/s1
InChIKeyBUDCZVFMFFVZCK-KKJPJCCSSA-N
MW437.58 g/mol
LogP0.93
Rot. Bonds11

About 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate

4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate (PubChem CID 163121804) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate
PubChem CID163121804
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate
SMILESCC[C@@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)O)O[C@H]1[C@@H](CC)C1=C(C(=O)[O-])C[NH+](C)C=C1
InChIInChI=1S/C24H39NO6/c1-6-15(20(26)11-21(27)28)12-24(4)13-16(7-2)22(31-24)17(8-3)18-9-10-25(5)14-19(18)23(29)30/h9-10,15-17,20,22,26H,6-8,11-14H2,1-5H3,(H,27,28)(H,29,30)/t15-,16-,17+,20-,22-,24-/m1/s1
InChIKeyBUDCZVFMFFVZCK-KKJPJCCSSA-N
XLogP0.93
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate?
The IUPAC name of 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate (CID 163121804) is 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate.
What is the SMILES notation for 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate?
The canonical SMILES for 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate is CC[C@@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)O)O[C@H]1[C@@H](CC)C1=C(C(=O)[O-])C[NH+](C)C=C1.
What is the InChIKey of 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate?
The InChIKey is BUDCZVFMFFVZCK-KKJPJCCSSA-N. The full InChI is InChI=1S/C24H39NO6/c1-6-15(20(26)11-21(27)28)12-24(4)13-16(7-2)22(31-24)17(8-3)18-9-10-25(5)14-19(18)23(29)30/h9-10,15-17,20,22,26H,6-8,11-14H2,1-5H3,(H,27,28)(H,29,30)/t15-,16-,17+,20-,22-,24-/m1/s1.
What are the key properties of 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate?
4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 0.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate is sourced from PubChem (CID 163121804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).