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

C9H17N3O3 — CID 114898894

IUPAC2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C9H17N3O3/c1-7(9(14)15)8(13)10-12-5-3-11(2)4-6-12/h7H,3-6H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyHPKVJXDOZXRNQR-UHFFFAOYSA-N
MW215.25 g/mol
LogP-1.01
Rot. Bonds3

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

2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid (PubChem CID 114898894) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
PubChem CID114898894
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C9H17N3O3/c1-7(9(14)15)8(13)10-12-5-3-11(2)4-6-12/h7H,3-6H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyHPKVJXDOZXRNQR-UHFFFAOYSA-N
XLogP-1.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-1.01
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-Methyl-3-[(4-methylpiperazin-1-yl)amino]propanoic acid
CID 83021571
2,2-Dimethyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid
CID 83023721
1-[(4-Methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 83023805
Ethyl 3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoate
CID 110465405
2-Methyl-3-oxo-3-(piperidin-1-ylamino)propanoic acid
CID 114898892
3,3-Dimethyl-2-[(4-methylpiperazin-1-yl)carbamoyl]butanoic acid
CID 116537410

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid (CID 114898894) is 2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)NN1CCN(C)CC1.
What is the InChIKey of 2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
The InChIKey is HPKVJXDOZXRNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-7(9(14)15)8(13)10-12-5-3-11(2)4-6-12/h7H,3-6H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid?
2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid has a molecular weight of 215.25 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylpiperazin-1-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 114898894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).