3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid

C12H22N4O5 — CID 106239250

IUPAC3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESNC(=O)COCCNC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N4O5/c13-10(17)9-21-8-2-14-12(20)16-6-4-15(5-7-16)3-1-11(18)19/h1-9H2,(H2,13,17)(H,14,20)(H,18,19)
InChIKeyKJEMMZJJGDZJNI-UHFFFAOYSA-N
MW302.33 g/mol
LogP-1.71
Rot. Bonds8

About 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid

3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 106239250) has the molecular formula C12H22N4O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid
PubChem CID106239250
Molecular FormulaC12H22N4O5
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESNC(=O)COCCNC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N4O5/c13-10(17)9-21-8-2-14-12(20)16-6-4-15(5-7-16)3-1-11(18)19/h1-9H2,(H2,13,17)(H,14,20)(H,18,19)
InChIKeyKJEMMZJJGDZJNI-UHFFFAOYSA-N
XLogP-1.71
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid (CID 106239250) is 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid is NC(=O)COCCNC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is KJEMMZJJGDZJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5/c13-10(17)9-21-8-2-14-12(20)16-6-4-15(5-7-16)3-1-11(18)19/h1-9H2,(H2,13,17)(H,14,20)(H,18,19).
What are the key properties of 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid?
3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 302.33 g/mol, XLogP of -1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 106239250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).