[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid

C26H39F3N2O7S3 — CID 171930429

IUPAC[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid
SMILESCCC(=O)OC(OC(=O)CNC(=O)C(CSSCC(N)CCSC)Cc1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H38N2O5S3.C2HF3O2/c1-5-21(27)30-24(17(2)3)31-22(28)14-26-23(29)19(13-18-9-7-6-8-10-18)15-33-34-16-20(25)11-12-32-4;3-2(4,5)1(6)7/h6-10,17,19-20,24H,5,11-16,25H2,1-4H3,(H,26,29);(H,6,7)
InChIKeyCFIKJIYJSURACF-UHFFFAOYSA-N
MW644.80 g/mol
LogP4.54
Rot. Bonds17

About [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid

[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid (PubChem CID 171930429) has the molecular formula C26H39F3N2O7S3 and a molecular weight of 644.80 g/mol. Its IUPAC name is [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid
PubChem CID171930429
Molecular FormulaC26H39F3N2O7S3
Molecular Weight644.80 g/mol
Exact Mass644.19
IUPAC Name[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid
SMILESCCC(=O)OC(OC(=O)CNC(=O)C(CSSCC(N)CCSC)Cc1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H38N2O5S3.C2HF3O2/c1-5-21(27)30-24(17(2)3)31-22(28)14-26-23(29)19(13-18-9-7-6-8-10-18)15-33-34-16-20(25)11-12-32-4;3-2(4,5)1(6)7/h6-10,17,19-20,24H,5,11-16,25H2,1-4H3,(H,26,29);(H,6,7)
InChIKeyCFIKJIYJSURACF-UHFFFAOYSA-N
XLogP4.54
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.80
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate
CID 87373424
1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate
CID 154981232
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 131712175
(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
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
CID 18748145
1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate
CID 122193078
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
(2S,3S)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-3-methylpentanamide
CID 70480252
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 173139382
4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697651

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid (CID 171930429) is [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid is CCC(=O)OC(OC(=O)CNC(=O)C(CSSCC(N)CCSC)Cc1ccccc1)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is CFIKJIYJSURACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O5S3.C2HF3O2/c1-5-21(27)30-24(17(2)3)31-22(28)14-26-23(29)19(13-18-9-7-6-8-10-18)15-33-34-16-20(25)11-12-32-4;3-2(4,5)1(6)7/h6-10,17,19-20,24H,5,11-16,25H2,1-4H3,(H,26,29);(H,6,7).
What are the key properties of [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid?
[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 644.80 g/mol, XLogP of 4.54, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).