methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate

C17H21N3O3S2 — CID 7305782

IUPACmethyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)CSc1nccn1C
InChIInChI=1S/C17H21N3O3S2/c1-20-9-8-18-17(20)25-12-15(21)19-14(16(22)23-2)11-24-10-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyLMAPETSOSWHNEV-AWEZNQCLSA-N
MW379.51 g/mol
LogP2.10
Rot. Bonds9

About methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate

methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate (PubChem CID 7305782) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate
PubChem CID7305782
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Namemethyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)CSc1nccn1C
InChIInChI=1S/C17H21N3O3S2/c1-20-9-8-18-17(20)25-12-15(21)19-14(16(22)23-2)11-24-10-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyLMAPETSOSWHNEV-AWEZNQCLSA-N
XLogP2.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate
CID 42586745
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate
CID 42586749
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40704801
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
2-benzylsulfanyl-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25338698
N-[(2R)-butan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 28699058
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529502
2-(1-methylimidazol-2-yl)sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
CID 46665664
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40529496
N-(1-benzylpiperidin-4-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 39082571

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate (CID 7305782) is methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate is COC(=O)[C@H](CSCc1ccccc1)NC(=O)CSc1nccn1C.
What is the InChIKey of methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate?
The InChIKey is LMAPETSOSWHNEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-20-9-8-18-17(20)25-12-15(21)19-14(16(22)23-2)11-24-10-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate?
methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate has a molecular weight of 379.51 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate is sourced from PubChem (CID 7305782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).