3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid

C13H25N3O3 — CID 62691648

IUPAC3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)CNC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-3-11(2)10-14-13(19)16-8-6-15(7-9-16)5-4-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLSTQLMVFHMVSDL-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds6

About 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid

3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 62691648) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID62691648
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)CNC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-3-11(2)10-14-13(19)16-8-6-15(7-9-16)5-4-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLSTQLMVFHMVSDL-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61188640
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
3-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 43522243
3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
CID 62104961
2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62693120
3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61182383
3-[4-(3-methylbutan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61185961
3-[4-(methylcarbamoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 138985460
4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 82688949
3-[[(4-propylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
CID 81073349
4-methyl-N-(2-methylbutyl)piperidine-1-carboxamide
CID 116655598
4-methyl-5-(piperidine-1-carbonylamino)pentanoic acid
CID 82682716

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid (CID 62691648) is 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid is CCC(C)CNC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is LSTQLMVFHMVSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-3-11(2)10-14-13(19)16-8-6-15(7-9-16)5-4-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid?
3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62691648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).