(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid

C24H26ClN3O3S — CID 54436374

IUPAC(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCCCSc1ncc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C24H26ClN3O3S/c1-2-12-32-24-26-15-19(28(24)16-18-10-6-7-11-20(18)25)14-22(29)27-21(23(30)31)13-17-8-4-3-5-9-17/h3-11,15,21H,2,12-14,16H2,1H3,(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyWLADNILKHKMVPO-NRFANRHFSA-N
MW472.01 g/mol
LogP4.44
Rot. Bonds11

About (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 54436374) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID54436374
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCCCSc1ncc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C24H26ClN3O3S/c1-2-12-32-24-26-15-19(28(24)16-18-10-6-7-11-20(18)25)14-22(29)27-21(23(30)31)13-17-8-4-3-5-9-17/h3-11,15,21H,2,12-14,16H2,1H3,(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyWLADNILKHKMVPO-NRFANRHFSA-N
XLogP4.44
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
CID 15280951
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
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54139201
ethyl 4-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]butanoate
CID 19743676
2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
CID 67795946
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate
CID 10695840
1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate
CID 54011763

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (CID 54436374) is (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is CCCSc1ncc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is WLADNILKHKMVPO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-2-12-32-24-26-15-19(28(24)16-18-10-6-7-11-20(18)25)14-22(29)27-21(23(30)31)13-17-8-4-3-5-9-17/h3-11,15,21H,2,12-14,16H2,1H3,(H,27,29)(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 472.01 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54436374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).