3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

C27H30N2O4 — CID 122472272

IUPAC3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H30N2O4/c1-17-6-8-18(9-7-17)22(16-24(30)31)29-26(32)21-14-15-23(33-5)25(28-21)19-10-12-20(13-11-19)27(2,3)4/h6-15,22H,16H2,1-5H3,(H,29,32)(H,30,31)
InChIKeyHEZNCPXBCAEKLK-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.31
Rot. Bonds7

About 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 122472272) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID122472272
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H30N2O4/c1-17-6-8-18(9-7-17)22(16-24(30)31)29-26(32)21-14-15-23(33-5)25(28-21)19-10-12-20(13-11-19)27(2,3)4/h6-15,22H,16H2,1-5H3,(H,29,32)(H,30,31)
InChIKeyHEZNCPXBCAEKLK-UHFFFAOYSA-N
XLogP5.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 122472234
2-[[5-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 154305561
3-(4-tert-butylphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 119209886
3-(4-tert-butylphenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 119209956
3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 119210009
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 7045026
3-(4-tert-butylphenyl)-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 3537441
3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3992171
(3R)-3-(4-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774886
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205
3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120520484

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 122472272) is 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is COc1ccc(C(=O)NC(CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is HEZNCPXBCAEKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-17-6-8-18(9-7-17)22(16-24(30)31)29-26(32)21-14-15-23(33-5)25(28-21)19-10-12-20(13-11-19)27(2,3)4/h6-15,22H,16H2,1-5H3,(H,29,32)(H,30,31).
What are the key properties of 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 122472272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).