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

C26H27NO3 — CID 138632886

IUPAC(2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CN[C@H](CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H27NO3/c1-18-11-12-20(16-27-25(17-28)26(29)30)15-23(18)14-13-21-9-6-10-24(19(21)2)22-7-4-3-5-8-22/h3-15,25,27-28H,16-17H2,1-2H3,(H,29,30)/b14-13+/t25-/m1/s1
InChIKeyDEURLMVDOXSEHR-AKNQKSQZSA-N
MW401.51 g/mol
LogP4.68
Rot. Bonds8

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

(2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (PubChem CID 138632886) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
PubChem CID138632886
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CN[C@H](CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H27NO3/c1-18-11-12-20(16-27-25(17-28)26(29)30)15-23(18)14-13-21-9-6-10-24(19(21)2)22-7-4-3-5-8-22/h3-15,25,27-28H,16-17H2,1-2H3,(H,29,30)/b14-13+/t25-/m1/s1
InChIKeyDEURLMVDOXSEHR-AKNQKSQZSA-N
XLogP4.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (CID 138632886) is (2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is Cc1ccc(CN[C@H](CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of (2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The InChIKey is DEURLMVDOXSEHR-AKNQKSQZSA-N. The full InChI is InChI=1S/C26H27NO3/c1-18-11-12-20(16-27-25(17-28)26(29)30)15-23(18)14-13-21-9-6-10-24(19(21)2)22-7-4-3-5-8-22/h3-15,25,27-28H,16-17H2,1-2H3,(H,29,30)/b14-13+/t25-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
(2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid has a molecular weight of 401.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 138632886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).