2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione

C22H31N3O8 — CID 71148569

IUPAC2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
SMILESNCCCCC(C(=O)O)C(=O)O.O=C1C=CC(=O)N1CC1CCC(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C15H18N2O4.C7H13NO4/c18-12-5-6-13(19)16(12)9-10-1-3-11(4-2-10)17-14(20)7-8-15(17)21;8-4-2-1-3-5(6(9)10)7(11)12/h5-6,10-11H,1-4,7-9H2;5H,1-4,8H2,(H,9,10)(H,11,12)
InChIKeySNLJSCYIYFLJNZ-UHFFFAOYSA-N
MW465.50 g/mol
LogP0.52
Rot. Bonds9

About 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione

2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione (PubChem CID 71148569) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
PubChem CID71148569
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Name2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
SMILESNCCCCC(C(=O)O)C(=O)O.O=C1C=CC(=O)N1CC1CCC(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C15H18N2O4.C7H13NO4/c18-12-5-6-13(19)16(12)9-10-1-3-11(4-2-10)17-14(20)7-8-15(17)21;8-4-2-1-3-5(6(9)10)7(11)12/h5-6,10-11H,1-4,7-9H2;5H,1-4,8H2,(H,9,10)(H,11,12)
InChIKeySNLJSCYIYFLJNZ-UHFFFAOYSA-N
XLogP0.52
TPSA175.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione (CID 71148569) is 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione is NCCCCC(C(=O)O)C(=O)O.O=C1C=CC(=O)N1CC1CCC(N2C(=O)CCC2=O)CC1.
What is the InChIKey of 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
The InChIKey is SNLJSCYIYFLJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.C7H13NO4/c18-12-5-6-13(19)16(12)9-10-1-3-11(4-2-10)17-14(20)7-8-15(17)21;8-4-2-1-3-5(6(9)10)7(11)12/h5-6,10-11H,1-4,7-9H2;5H,1-4,8H2,(H,9,10)(H,11,12).
What are the key properties of 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione?
2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione has a molecular weight of 465.50 g/mol, XLogP of 0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)propanedioic acid;1-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 71148569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).