1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate

C23H35NO5S3 — CID 154981232

IUPAC1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate
SMILESC=C(OCC)OC(C)OC(=O)CNC(=O)C(CSSCCCCSC)Cc1ccccc1
InChIInChI=1S/C23H35NO5S3/c1-5-27-18(2)28-19(3)29-22(25)16-24-23(26)21(15-20-11-7-6-8-12-20)17-32-31-14-10-9-13-30-4/h6-8,11-12,19,21H,2,5,9-10,13-17H2,1,3-4H3,(H,24,26)
InChIKeyUQNYAWZUUIVINU-UHFFFAOYSA-N
MW501.74 g/mol
LogP4.90
Rot. Bonds18

About 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate

1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate (PubChem CID 154981232) has the molecular formula C23H35NO5S3 and a molecular weight of 501.74 g/mol. Its IUPAC name is 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate.

Molecular Properties

Compound Name1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate
PubChem CID154981232
Molecular FormulaC23H35NO5S3
Molecular Weight501.74 g/mol
Exact Mass501.17
IUPAC Name1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate
SMILESC=C(OCC)OC(C)OC(=O)CNC(=O)C(CSSCCCCSC)Cc1ccccc1
InChIInChI=1S/C23H35NO5S3/c1-5-27-18(2)28-19(3)29-22(25)16-24-23(26)21(15-20-11-7-6-8-12-20)17-32-31-14-10-9-13-30-4/h6-8,11-12,19,21H,2,5,9-10,13-17H2,1,3-4H3,(H,24,26)
InChIKeyUQNYAWZUUIVINU-UHFFFAOYSA-N
XLogP4.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.74
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate with MolForge

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Related Compounds

[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid
CID 171930429
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
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
3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide
CID 138521803
5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate
CID 175117211
[1-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]-2-methoxy-2-oxo-1-phenylethyl] propanoate
CID 87373424
2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide
CID 58581908
2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide
CID 138521721
1,3-dihydroxypropan-2-yl 3-[[2-[[(3-methylsulfanylpropylamino)methyldisulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 173139382
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate?
The IUPAC name of 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate (CID 154981232) is 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate.
What is the SMILES notation for 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate?
The canonical SMILES for 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate is C=C(OCC)OC(C)OC(=O)CNC(=O)C(CSSCCCCSC)Cc1ccccc1.
What is the InChIKey of 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate?
The InChIKey is UQNYAWZUUIVINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5S3/c1-5-27-18(2)28-19(3)29-22(25)16-24-23(26)21(15-20-11-7-6-8-12-20)17-32-31-14-10-9-13-30-4/h6-8,11-12,19,21H,2,5,9-10,13-17H2,1,3-4H3,(H,24,26).
What are the key properties of 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate?
1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate has a molecular weight of 501.74 g/mol, XLogP of 4.90, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate is sourced from PubChem (CID 154981232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).