2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid

C10H20N4O3 — CID 83019681

IUPAC2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
SMILESCC(CNC(=O)NN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C10H20N4O3/c1-8(9(15)16)7-11-10(17)12-14-5-3-13(2)4-6-14/h8H,3-7H2,1-2H3,(H,15,16)(H2,11,12,17)
InChIKeyBQGBJOMZFRDAKF-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.83
Rot. Bonds4

About 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid

2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid (PubChem CID 83019681) has the molecular formula C10H20N4O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
PubChem CID83019681
Molecular FormulaC10H20N4O3
Molecular Weight244.29 g/mol
Exact Mass244.15
IUPAC Name2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
SMILESCC(CNC(=O)NN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C10H20N4O3/c1-8(9(15)16)7-11-10(17)12-14-5-3-13(2)4-6-14/h8H,3-7H2,1-2H3,(H,15,16)(H2,11,12,17)
InChIKeyBQGBJOMZFRDAKF-UHFFFAOYSA-N
XLogP-0.83
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid
CID 55007181
2-Methyl-3-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 62670809
3-[Ethyl(2-piperazin-1-ylethylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852659
3-[[4-[2-(Dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
CID 62888013
3-[4-[(4-Methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]propanoic acid
CID 83018169
3-Methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid
CID 83019519
4-[(4-Methylpiperazin-1-yl)carbamoylamino]butanoic acid
CID 83019521
1-[(4-Methylpiperazin-1-yl)carbamoyl]azetidine-3-carboxylic acid
CID 83019522
3-[Cyclopropyl-[(4-methylpiperazin-1-yl)carbamoyl]amino]propanoic acid
CID 83019602
2,2-Dimethyl-3-(piperidin-1-ylcarbamoylamino)propanoic acid
CID 83019657
2-Methyl-3-[methyl-[(4-methylpiperazin-1-yl)carbamoyl]amino]propanoic acid
CID 83019680
1-[[(4-Methylpiperazin-1-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 83019685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid (CID 83019681) is 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid is CC(CNC(=O)NN1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The InChIKey is BQGBJOMZFRDAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O3/c1-8(9(15)16)7-11-10(17)12-14-5-3-13(2)4-6-14/h8H,3-7H2,1-2H3,(H,15,16)(H2,11,12,17).
What are the key properties of 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 83019681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).