2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid

C28H31NO6 — CID 166671788

IUPAC2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1ccc(-c2cccc(C=Cc3cc(OC)c(CNC(CO)C(=O)O)c(OC)c3)c2C)cc1
InChIInChI=1S/C28H31NO6/c1-18-20(6-5-7-23(18)21-10-12-22(33-2)13-11-21)9-8-19-14-26(34-3)24(27(15-19)35-4)16-29-25(17-30)28(31)32/h5-15,25,29-30H,16-17H2,1-4H3,(H,31,32)
InChIKeyDPYUQJOABVJAKS-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.39
Rot. Bonds11

About 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166671788) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID166671788
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1ccc(-c2cccc(C=Cc3cc(OC)c(CNC(CO)C(=O)O)c(OC)c3)c2C)cc1
InChIInChI=1S/C28H31NO6/c1-18-20(6-5-7-23(18)21-10-12-22(33-2)13-11-21)9-8-19-14-26(34-3)24(27(15-19)35-4)16-29-25(17-30)28(31)32/h5-15,25,29-30H,16-17H2,1-4H3,(H,31,32)
InChIKeyDPYUQJOABVJAKS-UHFFFAOYSA-N
XLogP4.39
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid
CID 139558242
(2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid
CID 138632492
2-ethyl-1,3-dimethoxy-5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzene
CID 145435822
2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid
CID 138606847
3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
CID 138606872
2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol
CID 160905765
4-[3-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]benzamide
CID 158892469
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
(2R)-3-hydroxy-2-[[4-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
CID 162645242
3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
CID 174778343
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid (CID 166671788) is 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid is COc1ccc(-c2cccc(C=Cc3cc(OC)c(CNC(CO)C(=O)O)c(OC)c3)c2C)cc1.
What is the InChIKey of 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is DPYUQJOABVJAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-18-20(6-5-7-23(18)21-10-12-22(33-2)13-11-21)9-8-19-14-26(34-3)24(27(15-19)35-4)16-29-25(17-30)28(31)32/h5-15,25,29-30H,16-17H2,1-4H3,(H,31,32).
What are the key properties of 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid?
2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166671788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).