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

C11H22N4O3 — CID 83019756

IUPAC2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
SMILESCN1CCN(NC(=O)NCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C11H22N4O3/c1-11(2,9(16)17)8-12-10(18)13-15-6-4-14(3)5-7-15/h4-8H2,1-3H3,(H,16,17)(H2,12,13,18)
InChIKeyAQLHATAPXKNTAT-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.44
Rot. Bonds4

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

2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid (PubChem CID 83019756) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
PubChem CID83019756
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
SMILESCN1CCN(NC(=O)NCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C11H22N4O3/c1-11(2,9(16)17)8-12-10(18)13-15-6-4-14(3)5-7-15/h4-8H2,1-3H3,(H,16,17)(H2,12,13,18)
InChIKeyAQLHATAPXKNTAT-UHFFFAOYSA-N
XLogP-0.44
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid (CID 83019756) is 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid is CN1CCN(NC(=O)NCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The InChIKey is AQLHATAPXKNTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-11(2,9(16)17)8-12-10(18)13-15-6-4-14(3)5-7-15/h4-8H2,1-3H3,(H,16,17)(H2,12,13,18).
What are the key properties of 2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
2,2-dimethyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 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)carbamoylamino]propanoic acid is sourced from PubChem (CID 83019756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).