2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C18H18N2O8 — CID 121364706

IUPAC2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCOC(=O)c1cc(N2C(=O)C=CC2=O)c(C(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H18N2O8/c1-18(2,3)28-17(26)19-11-7-10(15(23)24)12(8-9(11)16(25)27-4)20-13(21)5-6-14(20)22/h5-8H,1-4H3,(H,19,26)(H,23,24)
InChIKeyYNYPLUANWSEWOU-UHFFFAOYSA-N
MW390.35 g/mol
LogP1.95
Rot. Bonds4

About 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 121364706) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID121364706
Molecular FormulaC18H18N2O8
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCOC(=O)c1cc(N2C(=O)C=CC2=O)c(C(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H18N2O8/c1-18(2,3)28-17(26)19-11-7-10(15(23)24)12(8-9(11)16(25)27-4)20-13(21)5-6-14(20)22/h5-8H,1-4H3,(H,19,26)(H,23,24)
InChIKeyYNYPLUANWSEWOU-UHFFFAOYSA-N
XLogP1.95
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
2-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylpyridine-3-carboxylic acid
CID 174848099
2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 127019234
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[2H-indole-3,1'-cyclopropane]-5-carboxylic acid
CID 175593901
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612
methyl 6-amino-2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 67356334
2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
CID 155341907
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 121364706) is 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is COC(=O)c1cc(N2C(=O)C=CC2=O)c(C(=O)O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is YNYPLUANWSEWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8/c1-18(2,3)28-17(26)19-11-7-10(15(23)24)12(8-9(11)16(25)27-4)20-13(21)5-6-14(20)22/h5-8H,1-4H3,(H,19,26)(H,23,24).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 390.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-4-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 121364706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).