3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid

C25H26N2O4 — CID 138606872

IUPAC3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
SMILESCOc1nc(C=Cc2cccc(-c3ccccc3)c2C)ccc1CNC(CO)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-17-18(9-6-10-22(17)19-7-4-3-5-8-19)11-13-21-14-12-20(24(27-21)31-2)15-26-23(16-28)25(29)30/h3-14,23,26,28H,15-16H2,1-2H3,(H,29,30)
InChIKeyWRBVHWJUVZKTFH-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.77
Rot. Bonds9

About 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid

3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid (PubChem CID 138606872) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
PubChem CID138606872
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
SMILESCOc1nc(C=Cc2cccc(-c3ccccc3)c2C)ccc1CNC(CO)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-17-18(9-6-10-22(17)19-7-4-3-5-8-19)11-13-21-14-12-20(24(27-21)31-2)15-26-23(16-28)25(29)30/h3-14,23,26,28H,15-16H2,1-2H3,(H,29,30)
InChIKeyWRBVHWJUVZKTFH-UHFFFAOYSA-N
XLogP3.77
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2-[(2-methoxy-6-methyl-3-pyridinyl)methylamino]propanoic acid
CID 145435857
2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166671788
2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid
CID 139558242
(2R)-3-hydroxy-2-[[4-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
CID 162645242
2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 139558218
(2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 138606928
(2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid
CID 138632492
(2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane
CID 161386219
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
azane;N-[2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]pyridine-4-carboxamide
CID 175569043
methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate
CID 146301625
(2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid
CID 169101446

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid (CID 138606872) is 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid is COc1nc(C=Cc2cccc(-c3ccccc3)c2C)ccc1CNC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid?
The InChIKey is WRBVHWJUVZKTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-17-18(9-6-10-22(17)19-7-4-3-5-8-19)11-13-21-14-12-20(24(27-21)31-2)15-26-23(16-28)25(29)30/h3-14,23,26,28H,15-16H2,1-2H3,(H,29,30).
What are the key properties of 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid?
3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 138606872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).