2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid

C12H22N4O4 — CID 62310476

IUPAC2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid
SMILESCNC(=O)NC(=O)CCN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C12H22N4O4/c1-9(11(18)19)16-7-5-15(6-8-16)4-3-10(17)14-12(20)13-2/h9H,3-8H2,1-2H3,(H,18,19)(H2,13,14,17,20)
InChIKeyFRBNFKYDEHIMAQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP-1.08
Rot. Bonds5

About 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid

2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid (PubChem CID 62310476) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid
PubChem CID62310476
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid
SMILESCNC(=O)NC(=O)CCN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C12H22N4O4/c1-9(11(18)19)16-7-5-15(6-8-16)4-3-10(17)14-12(20)13-2/h9H,3-8H2,1-2H3,(H,18,19)(H2,13,14,17,20)
InChIKeyFRBNFKYDEHIMAQ-UHFFFAOYSA-N
XLogP-1.08
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid (CID 62310476) is 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid is CNC(=O)NC(=O)CCN1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid?
The InChIKey is FRBNFKYDEHIMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c1-9(11(18)19)16-7-5-15(6-8-16)4-3-10(17)14-12(20)13-2/h9H,3-8H2,1-2H3,(H,18,19)(H2,13,14,17,20).
What are the key properties of 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid?
2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid has a molecular weight of 286.33 g/mol, XLogP of -1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(methylcarbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62310476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).