2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid

C15H22N2O5 — CID 86685780

IUPAC2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCCCCN1C(=O)C=CC1=O)C(C)(C)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-15(2,14(21)22)16(3)11(18)7-5-4-6-10-17-12(19)8-9-13(17)20/h8-9H,4-7,10H2,1-3H3,(H,21,22)
InChIKeyBWCQZMLNQZMQCQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.79
Rot. Bonds8

About 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid

2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 86685780) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid
PubChem CID86685780
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCCCCN1C(=O)C=CC1=O)C(C)(C)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-15(2,14(21)22)16(3)11(18)7-5-4-6-10-17-12(19)8-9-13(17)20/h8-9H,4-7,10H2,1-3H3,(H,21,22)
InChIKeyBWCQZMLNQZMQCQ-UHFFFAOYSA-N
XLogP0.79
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid (CID 86685780) is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)CCCCCN1C(=O)C=CC1=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BWCQZMLNQZMQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-15(2,14(21)22)16(3)11(18)7-5-4-6-10-17-12(19)8-9-13(17)20/h8-9H,4-7,10H2,1-3H3,(H,21,22).
What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid?
2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 310.35 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 86685780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).