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

C25H42N2O9S — CID 151655517

IUPAC3-[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
SMILESCC1(C)COC(CCC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H]2OC(C)(C)OCC2(C)C)OC1
InChIInChI=1S/C25H42N2O9S/c1-22(2)14-34-25(35-15-22,9-7-18(29)30)13-19(31)37-12-11-26-17(28)8-10-27-21(32)20-23(3,4)16-33-24(5,6)36-20/h20H,7-16H2,1-6H3,(H,26,28)(H,27,32)(H,29,30)/t20-/m0/s1
InChIKeyQVKJASVIERCEQX-FQEVSTJZSA-N
MW546.68 g/mol
LogP2.07
Rot. Bonds12

About 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

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 (PubChem CID 151655517) has the molecular formula C25H42N2O9S and a molecular weight of 546.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID151655517
Molecular FormulaC25H42N2O9S
Molecular Weight546.68 g/mol
Exact Mass546.26
IUPAC Name3-[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
SMILESCC1(C)COC(CCC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H]2OC(C)(C)OCC2(C)C)OC1
InChIInChI=1S/C25H42N2O9S/c1-22(2)14-34-25(35-15-22,9-7-18(29)30)13-19(31)37-12-11-26-17(28)8-10-27-21(32)20-23(3,4)16-33-24(5,6)36-20/h20H,7-16H2,1-6H3,(H,26,28)(H,27,32)(H,29,30)/t20-/m0/s1
InChIKeyQVKJASVIERCEQX-FQEVSTJZSA-N
XLogP2.07
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COC(CCC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H]2OC(C)(C)OCC2(C)C)OC1.
What is the InChIKey of 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?
The InChIKey is QVKJASVIERCEQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H42N2O9S/c1-22(2)14-34-25(35-15-22,9-7-18(29)30)13-19(31)37-12-11-26-17(28)8-10-27-21(32)20-23(3,4)16-33-24(5,6)36-20/h20H,7-16H2,1-6H3,(H,26,28)(H,27,32)(H,29,30)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 546.68 g/mol, XLogP of 2.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151655517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).