(2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid

C26H27NO2 — CID 138606928

IUPAC(2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@H](C)C(=O)O)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H27NO2/c1-18-16-21(17-27-20(3)26(28)29)12-13-22(18)14-15-23-10-7-11-25(19(23)2)24-8-5-4-6-9-24/h4-16,20,27H,17H2,1-3H3,(H,28,29)/b15-14+/t20-/m1/s1
InChIKeyZQGJNHYRQVRXSG-DAMWEWLOSA-N
MW385.51 g/mol
LogP5.70
Rot. Bonds7

About (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid

(2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (PubChem CID 138606928) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
PubChem CID138606928
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name(2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@H](C)C(=O)O)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H27NO2/c1-18-16-21(17-27-20(3)26(28)29)12-13-22(18)14-15-23-10-7-11-25(19(23)2)24-8-5-4-6-9-24/h4-16,20,27H,17H2,1-3H3,(H,28,29)/b15-14+/t20-/m1/s1
InChIKeyZQGJNHYRQVRXSG-DAMWEWLOSA-N
XLogP5.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 139558218
[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methanol
CID 145435859
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
(2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid
CID 138632492
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol
CID 138632553
2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid
CID 139558242
3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
CID 138606872
(2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid
CID 175909373
(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
CID 167592172
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166671788

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (CID 138606928) is (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is Cc1cc(CN[C@H](C)C(=O)O)ccc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The InChIKey is ZQGJNHYRQVRXSG-DAMWEWLOSA-N. The full InChI is InChI=1S/C26H27NO2/c1-18-16-21(17-27-20(3)26(28)29)12-13-22(18)14-15-23-10-7-11-25(19(23)2)24-8-5-4-6-9-24/h4-16,20,27H,17H2,1-3H3,(H,28,29)/b15-14+/t20-/m1/s1.
What are the key properties of (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
(2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid has a molecular weight of 385.51 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 138606928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).