4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-2H-pyridine-3-carboxylic acid

C24H39NO6 — CID 163121805

IUPAC4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-2H-pyridine-3-carboxylic acid
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)CN(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
LogP3.68
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-2H-pyridine-3-carboxylic acid

4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-2H-pyridine-3-carboxylic acid (PubChem CID 163121805) 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-2H-pyridine-3-carboxylic acid.

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-2H-pyridine-3-carboxylic acid
PubChem CID163121805
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-2H-pyridine-3-carboxylic acid
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)CN(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
XLogP3.68
TPSA107.30 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 ≤ 53.68
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-2H-pyridine-3-carboxylic acid?
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-2H-pyridine-3-carboxylic acid (CID 163121805) 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-2H-pyridine-3-carboxylic acid.
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-2H-pyridine-3-carboxylic acid?
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-2H-pyridine-3-carboxylic acid 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)CN(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-2H-pyridine-3-carboxylic acid?
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-2H-pyridine-3-carboxylic acid?
4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-2H-pyridine-3-carboxylic acid has a molecular weight of 437.58 g/mol, XLogP of 3.68, 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-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 163121805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).