3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid

C13H26N4O3 — CID 64700080

IUPAC3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCCN1CCNCC1
InChIInChI=1S/C13H26N4O3/c1-13(2,10-11(18)19)16-12(20)15-4-3-7-17-8-5-14-6-9-17/h14H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyGEIVAKZTMLIDQA-UHFFFAOYSA-N
MW286.38 g/mol
LogP-0.17
Rot. Bonds7

About 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid

3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid (PubChem CID 64700080) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
PubChem CID64700080
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCCN1CCNCC1
InChIInChI=1S/C13H26N4O3/c1-13(2,10-11(18)19)16-12(20)15-4-3-7-17-8-5-14-6-9-17/h14H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyGEIVAKZTMLIDQA-UHFFFAOYSA-N
XLogP-0.17
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea
CID 43443413
3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid
CID 62935271
3,3-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391133
2,2-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide
CID 55103201
(2-methyl-5-piperazin-1-ylpentan-2-yl)carbamic acid
CID 175454459
5,5-dimethyl-N-(3-piperazin-1-ylpropyl)hexanamide
CID 119394555
2,2-dimethyl-N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]propanamide
CID 119391257
4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 61408408
4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid
CID 122022777
3-methyl-3-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 64701409
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
5-piperazin-1-ylpentylcarbamic acid
CID 166666960

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid (CID 64700080) is 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid is CC(C)(CC(=O)O)NC(=O)NCCCN1CCNCC1.
What is the InChIKey of 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is GEIVAKZTMLIDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-13(2,10-11(18)19)16-12(20)15-4-3-7-17-8-5-14-6-9-17/h14H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid?
3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 286.38 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 64700080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).