1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid

C21H33F3N2O7S4 — CID 173139382

IUPAC1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCSCCCNCSSCC(Cc1ccsc1)C(=O)NCCC(=O)OC(CO)CO.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N2O5S4.C2HF3O2/c1-27-7-2-5-20-14-30-29-13-16(9-15-4-8-28-12-15)19(25)21-6-3-18(24)26-17(10-22)11-23;3-2(4,5)1(6)7/h4,8,12,16-17,20,22-23H,2-3,5-7,9-11,13-14H2,1H3,(H,21,25);(H,6,7)
InChIKeyCINZNORVUMZLCZ-UHFFFAOYSA-N
MW610.76 g/mol
LogP2.62
Rot. Bonds18

About 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid

1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 173139382) has the molecular formula C21H33F3N2O7S4 and a molecular weight of 610.76 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID173139382
Molecular FormulaC21H33F3N2O7S4
Molecular Weight610.76 g/mol
Exact Mass610.11
IUPAC Name1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCSCCCNCSSCC(Cc1ccsc1)C(=O)NCCC(=O)OC(CO)CO.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N2O5S4.C2HF3O2/c1-27-7-2-5-20-14-30-29-13-16(9-15-4-8-28-12-15)19(25)21-6-3-18(24)26-17(10-22)11-23;3-2(4,5)1(6)7/h4,8,12,16-17,20,22-23H,2-3,5-7,9-11,13-14H2,1H3,(H,21,25);(H,6,7)
InChIKeyCINZNORVUMZLCZ-UHFFFAOYSA-N
XLogP2.62
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonylethyl 3-[[4-(disulfanyl)-4-(3-methylsulfanylpropylamino)-2-(thiophen-3-ylmethyl)butanoyl]amino]propanoate
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CID 154981232
[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid
CID 171930429
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate
CID 169437128
methyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 61473778
methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate
CID 161215718
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 9062741
(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 104910048
(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 28777321
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate
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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 173139382) is 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid is CSCCCNCSSCC(Cc1ccsc1)C(=O)NCCC(=O)OC(CO)CO.O=C(O)C(F)(F)F.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is CINZNORVUMZLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O5S4.C2HF3O2/c1-27-7-2-5-20-14-30-29-13-16(9-15-4-8-28-12-15)19(25)21-6-3-18(24)26-17(10-22)11-23;3-2(4,5)1(6)7/h4,8,12,16-17,20,22-23H,2-3,5-7,9-11,13-14H2,1H3,(H,21,25);(H,6,7).
What are the key properties of 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid?
1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 610.76 g/mol, XLogP of 2.62, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173139382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).