3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid

C27H29FN2O5 — CID 122472234

IUPAC3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCOc1ccc(C(C)(C)C)cc1-c1nc(C(=O)NC(CC(=O)O)c2ccccc2F)ccc1OC
InChIInChI=1S/C27H29FN2O5/c1-27(2,3)16-10-12-22(34-4)18(14-16)25-23(35-5)13-11-20(29-25)26(33)30-21(15-24(31)32)17-8-6-7-9-19(17)28/h6-14,21H,15H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyOXFBUDKTGRUORA-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.15
Rot. Bonds8

About 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid

3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 122472234) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
PubChem CID122472234
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCOc1ccc(C(C)(C)C)cc1-c1nc(C(=O)NC(CC(=O)O)c2ccccc2F)ccc1OC
InChIInChI=1S/C27H29FN2O5/c1-27(2,3)16-10-12-22(34-4)18(14-16)25-23(35-5)13-11-20(29-25)26(33)30-21(15-24(31)32)17-8-6-7-9-19(17)28/h6-14,21H,15H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyOXFBUDKTGRUORA-UHFFFAOYSA-N
XLogP5.15
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid (CID 122472234) is 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid is COc1ccc(C(C)(C)C)cc1-c1nc(C(=O)NC(CC(=O)O)c2ccccc2F)ccc1OC.
What is the InChIKey of 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is OXFBUDKTGRUORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-27(2,3)16-10-12-22(34-4)18(14-16)25-23(35-5)13-11-20(29-25)26(33)30-21(15-24(31)32)17-8-6-7-9-19(17)28/h6-14,21H,15H2,1-5H3,(H,30,33)(H,31,32).
What are the key properties of 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 480.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 122472234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).