3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid

C22H26N2O6 — CID 3081307

IUPAC3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid
SMILESCCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N(CC)CCC(=O)O)n1
InChIInChI=1S/C22H26N2O6/c1-4-15-11-17(14(3)25)19(26)12-20(15)30-13-16-7-6-8-18(23-16)22(29)24(5-2)10-9-21(27)28/h6-8,11-12,26H,4-5,9-10,13H2,1-3H3,(H,27,28)
InChIKeyAQFYLVCUNGCYNH-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.07
Rot. Bonds10

About 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid

3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid (PubChem CID 3081307) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid
PubChem CID3081307
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid
SMILESCCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N(CC)CCC(=O)O)n1
InChIInChI=1S/C22H26N2O6/c1-4-15-11-17(14(3)25)19(26)12-20(15)30-13-16-7-6-8-18(23-16)22(29)24(5-2)10-9-21(27)28/h6-8,11-12,26H,4-5,9-10,13H2,1-3H3,(H,27,28)
InChIKeyAQFYLVCUNGCYNH-UHFFFAOYSA-N
XLogP3.07
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid (CID 3081307) is 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid is CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N(CC)CCC(=O)O)n1.
What is the InChIKey of 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid?
The InChIKey is AQFYLVCUNGCYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-4-15-11-17(14(3)25)19(26)12-20(15)30-13-16-7-6-8-18(23-16)22(29)24(5-2)10-9-21(27)28/h6-8,11-12,26H,4-5,9-10,13H2,1-3H3,(H,27,28).
What are the key properties of 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid?
3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(4-acetyl-2-ethyl-5-hydroxyphenoxy)methyl]pyridine-2-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 3081307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).