4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid

C14H25N3O4 — CID 122022741

IUPAC4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid
SMILESCC(C)CN1CCN(C(=O)NCCCC(=O)O)C(C)C1=O
InChIInChI=1S/C14H25N3O4/c1-10(2)9-16-7-8-17(11(3)13(16)20)14(21)15-6-4-5-12(18)19/h10-11H,4-9H2,1-3H3,(H,15,21)(H,18,19)
InChIKeySWJRSVZSAOUYGP-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.75
Rot. Bonds6

About 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid

4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid (PubChem CID 122022741) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid
PubChem CID122022741
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid
SMILESCC(C)CN1CCN(C(=O)NCCCC(=O)O)C(C)C1=O
InChIInChI=1S/C14H25N3O4/c1-10(2)9-16-7-8-17(11(3)13(16)20)14(21)15-6-4-5-12(18)19/h10-11H,4-9H2,1-3H3,(H,15,21)(H,18,19)
InChIKeySWJRSVZSAOUYGP-UHFFFAOYSA-N
XLogP0.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 56916075
3-methyl-4-[2-[2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-2-oxoethoxy]acetyl]-1-(2-methylpropyl)piperazin-2-one
CID 166226447
4-[(2,3-dimethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122022322
(2S)-N-(1H-indol-2-ylmethyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 126433879
6-[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 43352899
3-methyl-1-(2-methylpropyl)-4-(2H-triazole-4-carbonyl)piperazin-2-one
CID 139009969
4-[(2-ethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61208817
4-[[4-(3-methylbutyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022214
5-[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]pentanoic acid
CID 66076418
4-[(2-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122021569
6-[(2,4-dimethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 62331104
4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
CID 104690969

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid (CID 122022741) is 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid is CC(C)CN1CCN(C(=O)NCCCC(=O)O)C(C)C1=O.
What is the InChIKey of 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is SWJRSVZSAOUYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-10(2)9-16-7-8-17(11(3)13(16)20)14(21)15-6-4-5-12(18)19/h10-11H,4-9H2,1-3H3,(H,15,21)(H,18,19).
What are the key properties of 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid?
4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).