2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid

C23H24ClN3O3S — CID 15280951

IUPAC2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
SMILESCCCSc1ncc(CC(NC(=O)c2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O3S/c1-2-12-31-23-25-14-18(27(23)15-17-10-6-7-11-19(17)24)13-20(22(29)30)26-21(28)16-8-4-3-5-9-16/h3-11,14,20H,2,12-13,15H2,1H3,(H,26,28)(H,29,30)
InChIKeyDKBNZFWWTGEUNI-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.51
Rot. Bonds10

About 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid

2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid (PubChem CID 15280951) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
PubChem CID15280951
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
SMILESCCCSc1ncc(CC(NC(=O)c2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O3S/c1-2-12-31-23-25-14-18(27(23)15-17-10-6-7-11-19(17)24)13-20(22(29)30)26-21(28)16-8-4-3-5-9-16/h3-11,14,20H,2,12-13,15H2,1H3,(H,26,28)(H,29,30)
InChIKeyDKBNZFWWTGEUNI-UHFFFAOYSA-N
XLogP4.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54436374
2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
CID 67736944
ethyl 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoate
CID 19351527
ethyl 4-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]butanoate
CID 19743676
3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 71498091
2-benzamido-3-(2,6-dichlorophenyl)propanoic acid
CID 18186664
1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate
CID 54011763
methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 41143878
4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid
CID 11808941
N-[1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 4754925
ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate
CID 10695840
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid?
The IUPAC name of 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid (CID 15280951) is 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid?
The canonical SMILES for 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid is CCCSc1ncc(CC(NC(=O)c2ccccc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid?
The InChIKey is DKBNZFWWTGEUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-2-12-31-23-25-14-18(27(23)15-17-10-6-7-11-19(17)24)13-20(22(29)30)26-21(28)16-8-4-3-5-9-16/h3-11,14,20H,2,12-13,15H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid?
2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid has a molecular weight of 457.98 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid is sourced from PubChem (CID 15280951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).