5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid

C13H16N2O6 — CID 123537600

IUPAC5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid
SMILESCN(C(=O)CC=O)C(CCC(=O)O)CN1C(=O)C=CC1=O
InChIInChI=1S/C13H16N2O6/c1-14(10(17)6-7-16)9(2-5-13(20)21)8-15-11(18)3-4-12(15)19/h3-4,7,9H,2,5-6,8H2,1H3,(H,20,21)
InChIKeyQKCSCDSBUNXEIE-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.81
Rot. Bonds8

About 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid

5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid (PubChem CID 123537600) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid
PubChem CID123537600
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid
SMILESCN(C(=O)CC=O)C(CCC(=O)O)CN1C(=O)C=CC1=O
InChIInChI=1S/C13H16N2O6/c1-14(10(17)6-7-16)9(2-5-13(20)21)8-15-11(18)3-4-12(15)19/h3-4,7,9H,2,5-6,8H2,1H3,(H,20,21)
InChIKeyQKCSCDSBUNXEIE-UHFFFAOYSA-N
XLogP-0.81
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid?
The IUPAC name of 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid (CID 123537600) is 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid is CN(C(=O)CC=O)C(CCC(=O)O)CN1C(=O)C=CC1=O.
What is the InChIKey of 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid?
The InChIKey is QKCSCDSBUNXEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-14(10(17)6-7-16)9(2-5-13(20)21)8-15-11(18)3-4-12(15)19/h3-4,7,9H,2,5-6,8H2,1H3,(H,20,21).
What are the key properties of 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid?
5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid has a molecular weight of 296.28 g/mol, XLogP of -0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid is sourced from PubChem (CID 123537600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).