2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid

C23H24ClN3O2 — CID 67795946

IUPAC2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
SMILESC/C=C\c1ncc(CNC(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O2/c1-2-8-22-26-15-19(27(22)16-18-11-6-7-12-20(18)24)14-25-21(23(28)29)13-17-9-4-3-5-10-17/h2-12,15,21,25H,13-14,16H2,1H3,(H,28,29)/b8-2-
InChIKeyUNKKRAMCDKJJOP-WAPJZHGLSA-N
MW409.92 g/mol
LogP4.40
Rot. Bonds9

About 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid

2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid (PubChem CID 67795946) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
PubChem CID67795946
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
SMILESC/C=C\c1ncc(CNC(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O2/c1-2-8-22-26-15-19(27(22)16-18-11-6-7-12-20(18)24)14-25-21(23(28)29)13-17-9-4-3-5-10-17/h2-12,15,21,25H,13-14,16H2,1H3,(H,28,29)/b8-2-
InChIKeyUNKKRAMCDKJJOP-WAPJZHGLSA-N
XLogP4.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54436374
2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
CID 67794928
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
CID 15280951
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54139201
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
CID 67736944
(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid
CID 120511532
(2R)-3-phenyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]propanoic acid
CID 120511564

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid (CID 67795946) is 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid is C/C=C\c1ncc(CNC(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid?
The InChIKey is UNKKRAMCDKJJOP-WAPJZHGLSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-8-22-26-15-19(27(22)16-18-11-6-7-12-20(18)24)14-25-21(23(28)29)13-17-9-4-3-5-10-17/h2-12,15,21,25H,13-14,16H2,1H3,(H,28,29)/b8-2-.
What are the key properties of 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid?
2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid has a molecular weight of 409.92 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67795946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).