benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate

C23H25N3O4S — CID 97259855

IUPACbenzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)NC[C@@H](O)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25N3O4S/c1-16-8-9-17(2)19(12-16)26-11-10-24-23(26)31-15-21(28)25-13-20(27)22(29)30-14-18-6-4-3-5-7-18/h3-12,20,27H,13-15H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyREDVYGJRJDYBGX-HXUWFJFHSA-N
MW439.54 g/mol
LogP2.80
Rot. Bonds9

About benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate

benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate (PubChem CID 97259855) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate
PubChem CID97259855
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namebenzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)NC[C@@H](O)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25N3O4S/c1-16-8-9-17(2)19(12-16)26-11-10-24-23(26)31-15-21(28)25-13-20(27)22(29)30-14-18-6-4-3-5-7-18/h3-12,20,27H,13-15H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyREDVYGJRJDYBGX-HXUWFJFHSA-N
XLogP2.80
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55652675
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 78797290
3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2,2-dimethylpropanamide
CID 60557721
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 32710524
N-benzyl-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-hydroxyethyl)acetamide
CID 78854657
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
CID 55723941
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24651767
N-(3-acetamidophenyl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150913
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 78861846
N-[4-(dimethylamino)phenyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55368161
N'-[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]pyridine-3-carbohydrazide
CID 39754867
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 43027460

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate?
The IUPAC name of benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate (CID 97259855) is benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate?
The canonical SMILES for benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate is Cc1ccc(C)c(-n2ccnc2SCC(=O)NC[C@@H](O)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate?
The InChIKey is REDVYGJRJDYBGX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16-8-9-17(2)19(12-16)26-11-10-24-23(26)31-15-21(28)25-13-20(27)22(29)30-14-18-6-4-3-5-7-18/h3-12,20,27H,13-15H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate?
benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate has a molecular weight of 439.54 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 97259855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).