2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid

C12H24N4O3 — CID 80540814

IUPAC2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NCCN1CCNCC1)C(=O)O
InChIInChI=1S/C12H24N4O3/c1-10(11(17)18)2-3-14-12(19)15-6-9-16-7-4-13-5-8-16/h10,13H,2-9H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyPBOWBHAAUDQAGL-UHFFFAOYSA-N
MW272.35 g/mol
LogP-0.70
Rot. Bonds7

About 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid

2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid (PubChem CID 80540814) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
PubChem CID80540814
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NCCN1CCNCC1)C(=O)O
InChIInChI=1S/C12H24N4O3/c1-10(11(17)18)2-3-14-12(19)15-6-9-16-7-4-13-5-8-16/h10,13H,2-9H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyPBOWBHAAUDQAGL-UHFFFAOYSA-N
XLogP-0.70
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-0.70
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
2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
CID 104686613
3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 61408498
3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid
CID 61408451
3-methoxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 81086134
2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 106326229
4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 61408408
2-methoxy-N-(2-piperazin-1-ylethyl)propanamide
CID 115736805
3-methoxy-2-methyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446403
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 114173902
3-methyl-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119447149
1-ethenyl-3-(2-piperazin-1-ylethyl)urea
CID 108909147

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid (CID 80540814) is 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid is CC(CCNC(=O)NCCN1CCNCC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
The InChIKey is PBOWBHAAUDQAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3/c1-10(11(17)18)2-3-14-12(19)15-6-9-16-7-4-13-5-8-16/h10,13H,2-9H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid has a molecular weight of 272.35 g/mol, XLogP of -0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80540814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).