3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid

C22H19ClN2O4 — CID 146099188

IUPAC3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1cccc(Cl)c1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C22H19ClN2O4/c23-18-7-1-4-15(10-18)11-20(22(27)28)25-21(26)17-6-2-8-19(12-17)29-14-16-5-3-9-24-13-16/h1-10,12-13,20H,11,14H2,(H,25,26)(H,27,28)
InChIKeyMDDKZQHFQXSYRB-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.74
Rot. Bonds8

About 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid

3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid (PubChem CID 146099188) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid
PubChem CID146099188
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1cccc(Cl)c1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C22H19ClN2O4/c23-18-7-1-4-15(10-18)11-20(22(27)28)25-21(26)17-6-2-8-19(12-17)29-14-16-5-3-9-24-13-16/h1-10,12-13,20H,11,14H2,(H,25,26)(H,27,28)
InChIKeyMDDKZQHFQXSYRB-UHFFFAOYSA-N
XLogP3.74
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-chlorophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396254
(S)-2-{[2''-Chloro-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10790576
(S)-4-Methoxy-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10550051
(S)-4-Carbamoyl-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10574795
(2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10722211
(S)-4-Methylsulfanyl-2-{[5-(pyridin-3-ylmethoxy)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10812835
5-(4-chloro-phenyl)-N-((1R,2R)-2-hydroxy-cyclohexyl)-6-(pyridin-4-ylmethoxy)-nicotinamide
CID 11950590
N-(2,6-dichlorobenzoyl)-O-[2-(pyridin-2-ylamino)ethyl]-L-tyrosine
CID 24864541
N-(2,6-dichlorobenzoyl)-O-[3-(pyridin-2-ylamino)propyl]-L-tyrosine
CID 24864718
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid
CID 24864719
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
CID 24865443
3-[((7S)-7-{[(2R)-2-(6-Chloro-3-pyridinyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)oxy]benzoic Acid
CID 24949572

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid (CID 146099188) is 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid is O=C(NC(Cc1cccc(Cl)c1)C(=O)O)c1cccc(OCc2cccnc2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid?
The InChIKey is MDDKZQHFQXSYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c23-18-7-1-4-15(10-18)11-20(22(27)28)25-21(26)17-6-2-8-19(12-17)29-14-16-5-3-9-24-13-16/h1-10,12-13,20H,11,14H2,(H,25,26)(H,27,28).
What are the key properties of 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid?
3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid has a molecular weight of 410.86 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 146099188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).