(E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid

C14H19ClN2O8S — CID 173464461

IUPAC(E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid
SMILESC/C(=C\C(C)(C)C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)NC(=O)CCl
InChIInChI=1S/C14H19ClN2O8S/c1-8(16-9(18)7-15)6-14(2,3)12(26(22,23)24)13(21)25-17-10(19)4-5-11(17)20/h6,12H,4-5,7H2,1-3H3,(H,16,18)(H,22,23,24)/b8-6+
InChIKeyXTZWHNBRDOKUPW-SOFGYWHQSA-N
MW410.83 g/mol
LogP0.14
Rot. Bonds7

About (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid

(E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid (PubChem CID 173464461) has the molecular formula C14H19ClN2O8S and a molecular weight of 410.83 g/mol. Its IUPAC name is (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid.

Molecular Properties

Compound Name(E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid
PubChem CID173464461
Molecular FormulaC14H19ClN2O8S
Molecular Weight410.83 g/mol
Exact Mass410.06
IUPAC Name(E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid
SMILESC/C(=C\C(C)(C)C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)NC(=O)CCl
InChIInChI=1S/C14H19ClN2O8S/c1-8(16-9(18)7-15)6-14(2,3)12(26(22,23)24)13(21)25-17-10(19)4-5-11(17)20/h6,12H,4-5,7H2,1-3H3,(H,16,18)(H,22,23,24)/b8-6+
InChIKeyXTZWHNBRDOKUPW-SOFGYWHQSA-N
XLogP0.14
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid
CID 163884657
(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloroacetyl)amino]acetate
CID 131842713
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
CID 142617179
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129395620
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid
CID 142757535
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropanoylamino)propanoate
CID 58554575
(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate
CID 139424652

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid?
The IUPAC name of (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid (CID 173464461) is (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid.
What is the SMILES notation for (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid?
The canonical SMILES for (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid is C/C(=C\C(C)(C)C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)NC(=O)CCl.
What is the InChIKey of (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid?
The InChIKey is XTZWHNBRDOKUPW-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H19ClN2O8S/c1-8(16-9(18)7-15)6-14(2,3)12(26(22,23)24)13(21)25-17-10(19)4-5-11(17)20/h6,12H,4-5,7H2,1-3H3,(H,16,18)(H,22,23,24)/b8-6+.
What are the key properties of (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid?
(E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid has a molecular weight of 410.83 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid is sourced from PubChem (CID 173464461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).