3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid

C24H24N2O5 — CID 54510457

IUPAC3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
SMILESCOC(C)C(NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H24N2O5/c1-16(30-2)22(24(28)29)26-23(27)20-11-10-17(15-31-19-9-6-12-25-14-19)13-21(20)18-7-4-3-5-8-18/h3-14,16,22H,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyYISRPRFBJQRQJY-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.55
Rot. Bonds9

About 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid

3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid (PubChem CID 54510457) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
PubChem CID54510457
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
SMILESCOC(C)C(NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H24N2O5/c1-16(30-2)22(24(28)29)26-23(27)20-11-10-17(15-31-19-9-6-12-25-14-19)13-21(20)18-7-4-3-5-8-18/h3-14,16,22H,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyYISRPRFBJQRQJY-UHFFFAOYSA-N
XLogP3.55
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-(ethylcarbamoyl) benzyl)-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 129159093
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
[4-(3-Pyridyloxymethyl)-2-(2-methylphenyl)benzoyl]methionine
CID 10389076
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
(S)-2-{[2''-Ethyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10576114
(S)-2-{[4-Benzyl-2''-methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10602545
(S)-2-{[2''-Methyl-4-phenethyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10745325
(S)-2-{[2''-Chloro-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10790576
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
(R)-3-(cyclohexyloxy)-4''-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)biphenyl-4-carboxylic acid
CID 24893964
N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid (CID 54510457) is 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid is COC(C)C(NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid?
The InChIKey is YISRPRFBJQRQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-16(30-2)22(24(28)29)26-23(27)20-11-10-17(15-31-19-9-6-12-25-14-19)13-21(20)18-7-4-3-5-8-18/h3-14,16,22H,15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid?
3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid has a molecular weight of 420.47 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 54510457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).