2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid

C10H19N3O3 — CID 83023721

IUPAC2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
SMILESCN1CCN(NC(=O)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c1-10(2,9(15)16)8(14)11-13-6-4-12(3)5-7-13/h4-7H2,1-3H3,(H,11,14)(H,15,16)
InChIKeySLCRZVYXWCFJPV-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.62
Rot. Bonds3

About 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid

2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid (PubChem CID 83023721) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
PubChem CID83023721
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
SMILESCN1CCN(NC(=O)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C10H19N3O3/c1-10(2,9(15)16)8(14)11-13-6-4-12(3)5-7-13/h4-7H2,1-3H3,(H,11,14)(H,15,16)
InChIKeySLCRZVYXWCFJPV-UHFFFAOYSA-N
XLogP-0.62
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Methylpiperazin-1-yl)amino]-3-oxopropanoic acid
CID 83024200
2,2-Dimethyl-3-[(4-methylpiperazin-1-yl)amino]propanoic acid
CID 83020812
2,2-Dimethyl-3-oxo-3-(piperidin-1-ylamino)propanoic acid
CID 83023031
1-[(4-Methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 83023805
2-Methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
CID 114898894
3,3-Dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid
CID 116537410

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid (CID 83023721) is 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid is CN1CCN(NC(=O)C(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
The InChIKey is SLCRZVYXWCFJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-10(2,9(15)16)8(14)11-13-6-4-12(3)5-7-13/h4-7H2,1-3H3,(H,11,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid has a molecular weight of 229.28 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 83023721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).