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

C9H18N4O3 — CID 83020744

IUPAC2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
SMILESCC(NC(=O)NN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H18N4O3/c1-7(8(14)15)10-9(16)11-13-5-3-12(2)4-6-13/h7H,3-6H2,1-2H3,(H,14,15)(H2,10,11,16)
InChIKeyBKIJRDAFFXSJLD-UHFFFAOYSA-N
MW230.27 g/mol
LogP-1.08
Rot. Bonds3

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

2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid (PubChem CID 83020744) has the molecular formula C9H18N4O3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
PubChem CID83020744
Molecular FormulaC9H18N4O3
Molecular Weight230.27 g/mol
Exact Mass230.14
IUPAC Name2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
SMILESCC(NC(=O)NN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H18N4O3/c1-7(8(14)15)10-9(16)11-13-5-3-12(2)4-6-13/h7H,3-6H2,1-2H3,(H,14,15)(H2,10,11,16)
InChIKeyBKIJRDAFFXSJLD-UHFFFAOYSA-N
XLogP-1.08
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid (CID 83020744) is 2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid is CC(NC(=O)NN1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
The InChIKey is BKIJRDAFFXSJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3/c1-7(8(14)15)10-9(16)11-13-5-3-12(2)4-6-13/h7H,3-6H2,1-2H3,(H,14,15)(H2,10,11,16).
What are the key properties of 2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid?
2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid has a molecular weight of 230.27 g/mol, XLogP of -1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 83020744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).