4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid

C23H31NO12S — CID 90322729

IUPAC4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESC=C(OC(=O)CCSCC(COC(=O)NCCOC(=O)C(=C)C)OC(=O)CCC(=O)O)OC(=O)C(=C)C
InChIInChI=1S/C23H31NO12S/c1-14(2)21(29)32-10-9-24-23(31)33-12-17(36-19(27)7-6-18(25)26)13-37-11-8-20(28)34-16(5)35-22(30)15(3)4/h17H,1,3,5-13H2,2,4H3,(H,24,31)(H,25,26)
InChIKeyGGAZUWAISOGNHK-UHFFFAOYSA-N
MW545.56 g/mol
LogP1.87
Rot. Bonds18

About 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid

4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 90322729) has the molecular formula C23H31NO12S and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid
PubChem CID90322729
Molecular FormulaC23H31NO12S
Molecular Weight545.56 g/mol
Exact Mass545.16
IUPAC Name4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESC=C(OC(=O)CCSCC(COC(=O)NCCOC(=O)C(=C)C)OC(=O)CCC(=O)O)OC(=O)C(=C)C
InChIInChI=1S/C23H31NO12S/c1-14(2)21(29)32-10-9-24-23(31)33-12-17(36-19(27)7-6-18(25)26)13-37-11-8-20(28)34-16(5)35-22(30)15(3)4/h17H,1,3,5-13H2,2,4H3,(H,24,31)(H,25,26)
InChIKeyGGAZUWAISOGNHK-UHFFFAOYSA-N
XLogP1.87
TPSA180.83 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248520
2-[[3-[3-[2-(diethylamino)ethoxy]-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248469
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157246062
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
CID 89183581
2-[[1-(2-fluoroethoxy)-3-(fluoromethoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 88857837

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid (CID 90322729) is 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid is C=C(OC(=O)CCSCC(COC(=O)NCCOC(=O)C(=C)C)OC(=O)CCC(=O)O)OC(=O)C(=C)C.
What is the InChIKey of 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is GGAZUWAISOGNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO12S/c1-14(2)21(29)32-10-9-24-23(31)33-12-17(36-19(27)7-6-18(25)26)13-37-11-8-20(28)34-16(5)35-22(30)15(3)4/h17H,1,3,5-13H2,2,4H3,(H,24,31)(H,25,26).
What are the key properties of 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid?
4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 545.56 g/mol, XLogP of 1.87, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 90322729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).