3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid

C14H27N3O3 — CID 82323000

IUPAC3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid
SMILESCCC(C)NC(=O)CN1CCN(CC(C)C(=O)O)CC1
InChIInChI=1S/C14H27N3O3/c1-4-12(3)15-13(18)10-17-7-5-16(6-8-17)9-11(2)14(19)20/h11-12H,4-10H2,1-3H3,(H,15,18)(H,19,20)
InChIKeySKHJKEIVFCKVHW-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.24
Rot. Bonds7

About 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid

3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid (PubChem CID 82323000) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid
PubChem CID82323000
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid
SMILESCCC(C)NC(=O)CN1CCN(CC(C)C(=O)O)CC1
InChIInChI=1S/C14H27N3O3/c1-4-12(3)15-13(18)10-17-7-5-16(6-8-17)9-11(2)14(19)20/h11-12H,4-10H2,1-3H3,(H,15,18)(H,19,20)
InChIKeySKHJKEIVFCKVHW-UHFFFAOYSA-N
XLogP0.24
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]acetamide
CID 111487266
N-[(2R)-butan-2-yl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide
CID 124729725
N-butan-2-yl-2-[4-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 134045413
3-[4-[2-(cyclopentylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid
CID 82323003
2-[4-(4-aminobutyl)piperazin-1-yl]-N-butan-2-ylacetamide
CID 43252753
2-(4-benzhydrylpiperazin-1-yl)-N-[(2R)-butan-2-yl]acetamide
CID 8902107
(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 51704160
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
N-butan-2-yl-2-[4-methyl-4-(methylamino)piperidin-1-yl]acetamide
CID 113283097
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 134045389
N-butan-2-yl-2-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]acetamide
CID 134045373
3-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 94007632

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid (CID 82323000) is 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid is CCC(C)NC(=O)CN1CCN(CC(C)C(=O)O)CC1.
What is the InChIKey of 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid?
The InChIKey is SKHJKEIVFCKVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-4-12(3)15-13(18)10-17-7-5-16(6-8-17)9-11(2)14(19)20/h11-12H,4-10H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid?
3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid has a molecular weight of 285.39 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 82323000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).