3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid

C13H26N4O3 — CID 61408451

IUPAC3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)NCCN1CCNCC1)C(=O)O
InChIInChI=1S/C13H26N4O3/c1-3-10(2)11(12(18)19)16-13(20)15-6-9-17-7-4-14-5-8-17/h10-11,14H,3-9H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyJALSGECJWUAYCI-UHFFFAOYSA-N
MW286.38 g/mol
LogP-0.31
Rot. Bonds7

About 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid

3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid (PubChem CID 61408451) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid
PubChem CID61408451
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)NCCN1CCNCC1)C(=O)O
InChIInChI=1S/C13H26N4O3/c1-3-10(2)11(12(18)19)16-13(20)15-6-9-17-7-4-14-5-8-17/h10-11,14H,3-9H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyJALSGECJWUAYCI-UHFFFAOYSA-N
XLogP-0.31
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 ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 104965957
(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 61196351
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 80540814
3-methoxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 81086134
3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 61408498
3-methyl-2-(piperazine-1-carbonylamino)pentanoic acid
CID 61405662
methyl 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoate
CID 4221669
2-methoxy-N-(2-piperazin-1-ylethyl)propanamide
CID 115736805
(2S,3S)-3-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]pentanoic acid
CID 80548885
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
CID 83112549
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid (CID 61408451) is 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid is CCC(C)C(NC(=O)NCCN1CCNCC1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid?
The InChIKey is JALSGECJWUAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-3-10(2)11(12(18)19)16-13(20)15-6-9-17-7-4-14-5-8-17/h10-11,14H,3-9H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid?
3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid has a molecular weight of 286.38 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61408451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).