3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid

C12H19N3O5 — CID 81069320

IUPAC3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CC(=O)NC(=O)C1C)CC(=O)O
InChIInChI=1S/C12H19N3O5/c1-3-8(4-10(17)18)5-13-12(20)15-6-9(16)14-11(19)7(15)2/h7-8H,3-6H2,1-2H3,(H,13,20)(H,17,18)(H,14,16,19)
InChIKeyOHKLUKZMXNIKGL-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.46
Rot. Bonds5

About 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid

3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid (PubChem CID 81069320) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid
PubChem CID81069320
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CC(=O)NC(=O)C1C)CC(=O)O
InChIInChI=1S/C12H19N3O5/c1-3-8(4-10(17)18)5-13-12(20)15-6-9(16)14-11(19)7(15)2/h7-8H,3-6H2,1-2H3,(H,13,20)(H,17,18)(H,14,16,19)
InChIKeyOHKLUKZMXNIKGL-UHFFFAOYSA-N
XLogP-0.46
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
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 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid (CID 81069320) is 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid is CCC(CNC(=O)N1CC(=O)NC(=O)C1C)CC(=O)O.
What is the InChIKey of 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is OHKLUKZMXNIKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-3-8(4-10(17)18)5-13-12(20)15-6-9(16)14-11(19)7(15)2/h7-8H,3-6H2,1-2H3,(H,13,20)(H,17,18)(H,14,16,19).
What are the key properties of 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid?
3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 285.30 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81069320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).