2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate

C17H24N2O9S — CID 129126839

IUPAC2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate
SMILESCc1oc(=O)oc1COC(=O)SC(C)C(=O)NCC(=O)OCCN1CCOCC1
InChIInChI=1S/C17H24N2O9S/c1-11-13(28-16(22)27-11)10-26-17(23)29-12(2)15(21)18-9-14(20)25-8-5-19-3-6-24-7-4-19/h12H,3-10H2,1-2H3,(H,18,21)
InChIKeyQMZZYQJEWBDUJW-UHFFFAOYSA-N
MW432.45 g/mol
LogP0.29
Rot. Bonds9

About 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate

2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate (PubChem CID 129126839) has the molecular formula C17H24N2O9S and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate
PubChem CID129126839
Molecular FormulaC17H24N2O9S
Molecular Weight432.45 g/mol
Exact Mass432.12
IUPAC Name2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate
SMILESCc1oc(=O)oc1COC(=O)SC(C)C(=O)NCC(=O)OCCN1CCOCC1
InChIInChI=1S/C17H24N2O9S/c1-11-13(28-16(22)27-11)10-26-17(23)29-12(2)15(21)18-9-14(20)25-8-5-19-3-6-24-7-4-19/h12H,3-10H2,1-2H3,(H,18,21)
InChIKeyQMZZYQJEWBDUJW-UHFFFAOYSA-N
XLogP0.29
TPSA137.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate with MolForge

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Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate
CID 157052717
2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate
CID 142436702
4-O-[2-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122436485
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
1-O-benzyl 4-O-[2-[[(E)-4-oxo-4-phenylmethoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] (E)-but-2-enedioate;4-O-[2-(hydroxymethyl)-4-piperidin-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[2-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate;4-O-[2-[[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[[(E)-4-oxo-4-phenoxybut-2-enoyl]oxymethyl]-4-piperidin-1-ylbutyl] 4-O-phenyl (E)-but-2-enedioate
CID 162118012
2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70818235
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056
methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677
2-morpholin-4-ylethyl 2-bromoacetate
CID 118035535
2-morpholin-4-ylethyl 3,3,3-trifluoropropanoate
CID 166930136
2-amino-N-(2-morpholin-4-ylethyl)propanamide;dihydrochloride
CID 119827782
2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate
CID 102070429

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate (CID 129126839) is 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate is Cc1oc(=O)oc1COC(=O)SC(C)C(=O)NCC(=O)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate?
The InChIKey is QMZZYQJEWBDUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O9S/c1-11-13(28-16(22)27-11)10-26-17(23)29-12(2)15(21)18-9-14(20)25-8-5-19-3-6-24-7-4-19/h12H,3-10H2,1-2H3,(H,18,21).
What are the key properties of 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate?
2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate has a molecular weight of 432.45 g/mol, XLogP of 0.29, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate is sourced from PubChem (CID 129126839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).