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

C16H20ClN3O2S — CID 67736944

IUPAC2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
SMILESCCCSc1ncc(CC(N)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H20ClN3O2S/c1-2-7-23-16-19-9-12(8-14(18)15(21)22)20(16)10-11-5-3-4-6-13(11)17/h3-6,9,14H,2,7-8,10,18H2,1H3,(H,21,22)
InChIKeyLCZWNQAPNHRVIE-UHFFFAOYSA-N
MW353.88 g/mol
LogP3.04
Rot. Bonds8

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

2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid (PubChem CID 67736944) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
PubChem CID67736944
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
SMILESCCCSc1ncc(CC(N)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H20ClN3O2S/c1-2-7-23-16-19-9-12(8-14(18)15(21)22)20(16)10-11-5-3-4-6-13(11)17/h3-6,9,14H,2,7-8,10,18H2,1H3,(H,21,22)
InChIKeyLCZWNQAPNHRVIE-UHFFFAOYSA-N
XLogP3.04
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoate
CID 19351527
2-benzamido-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid
CID 15280951
(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54436374
ethyl 4-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]butanoate
CID 19743676
1-O-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl] 3-O-ethyl 2-ethyl-2-pentylpropanedioate
CID 54011763
4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid
CID 11808941
ethyl 2-(2-chlorophenyl)-2-[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]anilino]acetate
CID 10695840
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
CID 54573756
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid
CID 83900196

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid (CID 67736944) is 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid is CCCSc1ncc(CC(N)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid?
The InChIKey is LCZWNQAPNHRVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-2-7-23-16-19-9-12(8-14(18)15(21)22)20(16)10-11-5-3-4-6-13(11)17/h3-6,9,14H,2,7-8,10,18H2,1H3,(H,21,22).
What are the key properties of 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid?
2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid has a molecular weight of 353.88 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]propanoic acid is sourced from PubChem (CID 67736944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).