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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4-propylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79464461
N-[2-(2-amino-2-oxoethoxy)ethyl]piperidine-1-carboxamide
CID 103816389
2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid
CID 107224020
2-[2-[(4-acetylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79464466
2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid
CID 79464404
3-[4-[2-(2-aminoethoxy)acetyl]piperazin-1-yl]propanoic acid
CID 79473010
2-[2-(4-methylpiperazin-1-yl)ethoxy]acetamide
CID 142386012
3-[4-(methylcarbamoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 138985460
5-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]pentanoic acid
CID 114162551
2-[2-[(4-methylpiperidine-1-carbonyl)amino]ethoxy]acetic acid
CID 79457260
2-[2-[(4-cyclopentylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79463898
3-[(4-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 61190436

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).