S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate

C20H33N3O6S — CID 162512942

IUPACS-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate
SMILESCC(=O)NCCCC(=O)SCCNC(=O)C=CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C20H33N3O6S/c1-14(24)21-9-6-7-16(26)30-12-11-22-15(25)8-10-23-18(27)17-19(2,3)13-28-20(4,5)29-17/h8,10,17H,6-7,9,11-13H2,1-5H3,(H,21,24)(H,22,25)(H,23,27)/t17-/m0/s1
InChIKeyZUPGHTQMKWSGOV-KRWDZBQOSA-N
MW443.57 g/mol
LogP1.09
Rot. Bonds10

About S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate

S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate (PubChem CID 162512942) has the molecular formula C20H33N3O6S and a molecular weight of 443.57 g/mol. Its IUPAC name is S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate.

Molecular Properties

Compound NameS-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate
PubChem CID162512942
Molecular FormulaC20H33N3O6S
Molecular Weight443.57 g/mol
Exact Mass443.21
IUPAC NameS-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate
SMILESCC(=O)NCCCC(=O)SCCNC(=O)C=CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C20H33N3O6S/c1-14(24)21-9-6-7-16(26)30-12-11-22-15(25)8-10-23-18(27)17-19(2,3)13-28-20(4,5)29-17/h8,10,17H,6-7,9,11-13H2,1-5H3,(H,21,24)(H,22,25)(H,23,27)/t17-/m0/s1
InChIKeyZUPGHTQMKWSGOV-KRWDZBQOSA-N
XLogP1.09
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate with MolForge

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Related Compounds

methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
CID 162512945
2-trimethylsilylethyl (E)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]prop-2-enoate
CID 152964085
3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoic acid
CID 151655517
3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
CID 56630595
3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 18938517
methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate
CID 162512920
(4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide
CID 151499099
(2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
CID 155145327
S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006
S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
CID 164888882
(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
CID 155145205
(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 170974240

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate?
The IUPAC name of S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate (CID 162512942) is S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate.
What is the SMILES notation for S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate?
The canonical SMILES for S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate is CC(=O)NCCCC(=O)SCCNC(=O)C=CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C.
What is the InChIKey of S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate?
The InChIKey is ZUPGHTQMKWSGOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N3O6S/c1-14(24)21-9-6-7-16(26)30-12-11-22-15(25)8-10-23-18(27)17-19(2,3)13-28-20(4,5)29-17/h8,10,17H,6-7,9,11-13H2,1-5H3,(H,21,24)(H,22,25)(H,23,27)/t17-/m0/s1.
What are the key properties of S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate?
S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate has a molecular weight of 443.57 g/mol, XLogP of 1.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate is sourced from PubChem (CID 162512942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).