methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate

C17H22N4O3S3 — CID 2229142

IUPACmethyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate
SMILESCC[C@H](Sc1nnc(N)s1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H22N4O3S3/c1-3-13(26-17-21-20-16(18)27-17)14(22)19-12(15(23)24-2)10-25-9-11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3,(H2,18,20)(H,19,22)/t12-,13-/m0/s1
InChIKeyLJAWLFODFCTBQI-STQMWFEESA-N
MW426.59 g/mol
LogP2.58
Rot. Bonds10

About methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate

methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate (PubChem CID 2229142) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate
PubChem CID2229142
Molecular FormulaC17H22N4O3S3
Molecular Weight426.59 g/mol
Exact Mass426.09
IUPAC Namemethyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate
SMILESCC[C@H](Sc1nnc(N)s1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H22N4O3S3/c1-3-13(26-17-21-20-16(18)27-17)14(22)19-12(15(23)24-2)10-25-9-11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3,(H2,18,20)(H,19,22)/t12-,13-/m0/s1
InChIKeyLJAWLFODFCTBQI-STQMWFEESA-N
XLogP2.58
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate
CID 7245320
methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate
CID 5147051
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
CID 23914415
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
CID 59050284
methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate
CID 42586749
methyl 3-benzylsulfanyl-2-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]carbamoylamino]propanoate
CID 71275636
methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3528961
methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate
CID 7305782
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
CID 78071346

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate (CID 2229142) is methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate is CC[C@H](Sc1nnc(N)s1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate?
The InChIKey is LJAWLFODFCTBQI-STQMWFEESA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-3-13(26-17-21-20-16(18)27-17)14(22)19-12(15(23)24-2)10-25-9-11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3,(H2,18,20)(H,19,22)/t12-,13-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate?
methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate has a molecular weight of 426.59 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 2229142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).