3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid

C22H26N2O4 — CID 22898628

IUPAC3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(CC(NC2=NCCCC2)C(=O)O)cc1
InChIInChI=1S/C22H26N2O4/c1-27-18-6-5-7-19(28-2)21(18)16-11-9-15(10-12-16)14-17(22(25)26)24-20-8-3-4-13-23-20/h5-7,9-12,17H,3-4,8,13-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGJESTCANLRUTJZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.54
Rot. Bonds7

About 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid

3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid (PubChem CID 22898628) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
PubChem CID22898628
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(CC(NC2=NCCCC2)C(=O)O)cc1
InChIInChI=1S/C22H26N2O4/c1-27-18-6-5-7-19(28-2)21(18)16-11-9-15(10-12-16)14-17(22(25)26)24-20-8-3-4-13-23-20/h5-7,9-12,17H,3-4,8,13-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGJESTCANLRUTJZ-UHFFFAOYSA-N
XLogP3.54
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
CID 15696726
(2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 10050109
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
CID 142344091
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 102246435
(2S)-2-[[2-[cyclohexyl(methyl)amino]-5-(3-nitrophenyl)pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 10438728
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid
CID 22952127
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81397062
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid
CID 22093331
(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 69375454
(2S)-2-[[(2Z)-2-(1,3-benzodioxol-5-yl)-2-methoxyiminoacetyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 172916578
(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 54208245

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid?
The IUPAC name of 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid (CID 22898628) is 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid.
What is the SMILES notation for 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid?
The canonical SMILES for 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid is COc1cccc(OC)c1-c1ccc(CC(NC2=NCCCC2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid?
The InChIKey is GJESTCANLRUTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-18-6-5-7-19(28-2)21(18)16-11-9-15(10-12-16)14-17(22(25)26)24-20-8-3-4-13-23-20/h5-7,9-12,17H,3-4,8,13-14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid?
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid is sourced from PubChem (CID 22898628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).