methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate

C16H19N3O3S4 — CID 42586749

IUPACmethyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc(SC)ns1
InChIInChI=1S/C16H19N3O3S4/c1-22-14(21)12(9-24-8-11-6-4-3-5-7-11)17-13(20)10-25-16-18-15(23-2)19-26-16/h3-7,12H,8-10H2,1-2H3,(H,17,20)/t12-/m1/s1
InChIKeyVJADKVKHDCSAMN-GFCCVEGCSA-N
MW429.61 g/mol
LogP2.94
Rot. Bonds10

About methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate

methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate (PubChem CID 42586749) has the molecular formula C16H19N3O3S4 and a molecular weight of 429.61 g/mol. Its IUPAC name is methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate
PubChem CID42586749
Molecular FormulaC16H19N3O3S4
Molecular Weight429.61 g/mol
Exact Mass429.03
IUPAC Namemethyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc(SC)ns1
InChIInChI=1S/C16H19N3O3S4/c1-22-14(21)12(9-24-8-11-6-4-3-5-7-11)17-13(20)10-25-16-18-15(23-2)19-26-16/h3-7,12H,8-10H2,1-2H3,(H,17,20)/t12-/m1/s1
InChIKeyVJADKVKHDCSAMN-GFCCVEGCSA-N
XLogP2.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]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
methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate
CID 7305782
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 6492795
methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3528961
methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate
CID 2229142
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3796847
methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
CID 8848779
methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate
CID 3678182
methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 43407112

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate (CID 42586749) is methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate is COC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc(SC)ns1.
What is the InChIKey of methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate?
The InChIKey is VJADKVKHDCSAMN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O3S4/c1-22-14(21)12(9-24-8-11-6-4-3-5-7-11)17-13(20)10-25-16-18-15(23-2)19-26-16/h3-7,12H,8-10H2,1-2H3,(H,17,20)/t12-/m1/s1.
What are the key properties of methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate?
methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate has a molecular weight of 429.61 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 42586749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).