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

C26H27NO3 — CID 138632273

IUPAC(2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@H](CO)C(=O)O)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H27NO3/c1-18-15-20(16-27-25(17-28)26(29)30)11-12-21(18)13-14-22-9-6-10-24(19(22)2)23-7-4-3-5-8-23/h3-15,25,27-28H,16-17H2,1-2H3,(H,29,30)/b14-13+/t25-/m1/s1
InChIKeyDECMZYUSTZYIIJ-AKNQKSQZSA-N
MW401.51 g/mol
LogP4.68
Rot. Bonds8

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

(2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (PubChem CID 138632273) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
PubChem CID138632273
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@H](CO)C(=O)O)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H27NO3/c1-18-15-20(16-27-25(17-28)26(29)30)11-12-21(18)13-14-22-9-6-10-24(19(22)2)23-7-4-3-5-8-23/h3-15,25,27-28H,16-17H2,1-2H3,(H,29,30)/b14-13+/t25-/m1/s1
InChIKeyDECMZYUSTZYIIJ-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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Related Compounds

Crisnatol
CID 57062
L-leucine,n-(triphenylmethyl)-
CID 270298
1,3-Propanediol, 2-methyl-2-((1-phenanthrenylmethyl)amino)-, hydrochloride
CID 149660
1,3-Propanediol, 2-methyl-2-((4-phenanthrenylmethyl)amino)-, hydrochloride
CID 150413
1,3-Propanediol, 2-methyl-2-((3-phenanthrenylmethyl)amino)-, hydrochloride
CID 150415
1,3-Propanediol, 2-methyl-2-((9-phenanthrenylmethyl)amino)-, hydrochloride
CID 150417
1,3-Propanediol, 2-methyl-2-((2-phenanthrenylmethyl)amino)-, hydrochloride
CID 150419
1,3-Propanediol, 2-((1-anthracenylmethyl)amino)-2-methyl-, hydrochloride
CID 150421
2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 147980044
(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 147980045
2-[[3-[2-(2-Methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 149456471

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (CID 138632273) is (2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is Cc1cc(CN[C@H](CO)C(=O)O)ccc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of (2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The InChIKey is DECMZYUSTZYIIJ-AKNQKSQZSA-N. The full InChI is InChI=1S/C26H27NO3/c1-18-15-20(16-27-25(17-28)26(29)30)11-12-21(18)13-14-22-9-6-10-24(19(22)2)23-7-4-3-5-8-23/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-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
(2R)-3-hydroxy-2-[[3-methyl-4-[(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-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 138632273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).