3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid

C26H28ClN3O3 — CID 57389684

IUPAC3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)CC(Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClN3O3/c1-17(2)15-23(20-5-3-18(4-6-20)19-7-10-22(27)11-8-19)30-24-12-9-21(16-29-24)26(33)28-14-13-25(31)32/h3-12,16-17,23H,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyZZTXDHJESVWEJL-UHFFFAOYSA-N
MW465.98 g/mol
LogP5.81
Rot. Bonds10

About 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 57389684) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID57389684
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)CC(Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClN3O3/c1-17(2)15-23(20-5-3-18(4-6-20)19-7-10-22(27)11-8-19)30-24-12-9-21(16-29-24)26(33)28-14-13-25(31)32/h3-12,16-17,23H,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyZZTXDHJESVWEJL-UHFFFAOYSA-N
XLogP5.81
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-[[3-methyl-1-(4-pyridin-3-ylphenyl)butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389522
3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 67980736
3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 157229017
6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67981033
3-[[4-[3-methyl-1-(quinolin-3-ylamino)butyl]benzoyl]amino]propanoic acid
CID 71243807
3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388937
6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67980959
3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 135263729
2-[[5-(2-methoxyethylcarbamoyl)-2-pyridinyl]amino]-4-methylpentanoic acid
CID 122062569
3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid
CID 71496439
N-(2-phenylethyl)-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764076
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid (CID 57389684) is 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid is CC(C)CC(Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is ZZTXDHJESVWEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-17(2)15-23(20-5-3-18(4-6-20)19-7-10-22(27)11-8-19)30-24-12-9-21(16-29-24)26(33)28-14-13-25(31)32/h3-12,16-17,23H,13-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32).
What are the key properties of 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 465.98 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57389684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).