2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid

C28H31NO5 — CID 139558242

IUPAC2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid
SMILESCOc1cc(C=Cc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CCO)C(=O)O
InChIInChI=1S/C28H31NO5/c1-19-21(10-7-11-23(19)22-8-5-4-6-9-22)13-12-20-16-26(33-2)24(27(17-20)34-3)18-29-25(14-15-30)28(31)32/h4-13,16-17,25,29-30H,14-15,18H2,1-3H3,(H,31,32)
InChIKeyGROLNZCAGMUWFZ-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.77
Rot. Bonds11

About 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid

2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 139558242) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid
PubChem CID139558242
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid
SMILESCOc1cc(C=Cc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CCO)C(=O)O
InChIInChI=1S/C28H31NO5/c1-19-21(10-7-11-23(19)22-8-5-4-6-9-22)13-12-20-16-26(33-2)24(27(17-20)34-3)18-29-25(14-15-30)28(31)32/h4-13,16-17,25,29-30H,14-15,18H2,1-3H3,(H,31,32)
InChIKeyGROLNZCAGMUWFZ-UHFFFAOYSA-N
XLogP4.77
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166671788
(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
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
3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
CID 138606872
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
4-[3-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]benzamide
CID 158892469
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
(2R)-3-hydroxy-2-[[4-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
CID 162645242
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822334

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid (CID 139558242) is 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid is COc1cc(C=Cc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CCO)C(=O)O.
What is the InChIKey of 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid?
The InChIKey is GROLNZCAGMUWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-19-21(10-7-11-23(19)22-8-5-4-6-9-22)13-12-20-16-26(33-2)24(27(17-20)34-3)18-29-25(14-15-30)28(31)32/h4-13,16-17,25,29-30H,14-15,18H2,1-3H3,(H,31,32).
What are the key properties of 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid?
2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 139558242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).