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

C12H16N2O5 — CID 58898518

IUPAC2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CN1C(=O)C=C(C)C1=O)C(=O)O
InChIInChI=1S/C12H16N2O5/c1-3-4-8(12(18)19)13-9(15)6-14-10(16)5-7(2)11(14)17/h5,8H,3-4,6H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyUSSIUGPFDIEZLS-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.33
Rot. Bonds6

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

2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid (PubChem CID 58898518) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
PubChem CID58898518
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CN1C(=O)C=C(C)C1=O)C(=O)O
InChIInChI=1S/C12H16N2O5/c1-3-4-8(12(18)19)13-9(15)6-14-10(16)5-7(2)11(14)17/h5,8H,3-4,6H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyUSSIUGPFDIEZLS-UHFFFAOYSA-N
XLogP-0.33
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid (CID 58898518) is 2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid is CCCC(NC(=O)CN1C(=O)C=C(C)C1=O)C(=O)O.
What is the InChIKey of 2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is USSIUGPFDIEZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-4-8(12(18)19)13-9(15)6-14-10(16)5-7(2)11(14)17/h5,8H,3-4,6H2,1-2H3,(H,13,15)(H,18,19).
What are the key properties of 2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid?
2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 58898518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).