methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate

C19H32N2O7S — CID 162512945

IUPACmethyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
SMILESCOC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C19H32N2O7S/c1-18(2)12-27-19(3,4)28-16(18)17(25)21-9-8-13(22)20-10-11-29-15(24)7-6-14(23)26-5/h16H,6-12H2,1-5H3,(H,20,22)(H,21,25)/t16-/m0/s1
InChIKeyCFLPARGQKQAUEC-INIZCTEOSA-N
MW432.54 g/mol
LogP1.00
Rot. Bonds10

About methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate

methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate (PubChem CID 162512945) has the molecular formula C19H32N2O7S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
PubChem CID162512945
Molecular FormulaC19H32N2O7S
Molecular Weight432.54 g/mol
Exact Mass432.19
IUPAC Namemethyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
SMILESCOC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C19H32N2O7S/c1-18(2)12-27-19(3,4)28-16(18)17(25)21-9-8-13(22)20-10-11-29-15(24)7-6-14(23)26-5/h16H,6-12H2,1-5H3,(H,20,22)(H,21,25)/t16-/m0/s1
InChIKeyCFLPARGQKQAUEC-INIZCTEOSA-N
XLogP1.00
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate?
The IUPAC name of methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate (CID 162512945) is methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate is COC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C.
What is the InChIKey of methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate?
The InChIKey is CFLPARGQKQAUEC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H32N2O7S/c1-18(2)12-27-19(3,4)28-16(18)17(25)21-9-8-13(22)20-10-11-29-15(24)7-6-14(23)26-5/h16H,6-12H2,1-5H3,(H,20,22)(H,21,25)/t16-/m0/s1.
What are the key properties of methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate?
methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate has a molecular weight of 432.54 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate is sourced from PubChem (CID 162512945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).