2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid

C15H31N3O2 — CID 63633516

IUPAC2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid
SMILESCC(C)NC(C)(CCN1CCN(C)C(C)(C)C1)C(=O)O
InChIInChI=1S/C15H31N3O2/c1-12(2)16-15(5,13(19)20)7-8-18-10-9-17(6)14(3,4)11-18/h12,16H,7-11H2,1-6H3,(H,19,20)
InChIKeyBLHQZFNMBRZYLX-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.24
Rot. Bonds6

About 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid

2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid (PubChem CID 63633516) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid
PubChem CID63633516
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid
SMILESCC(C)NC(C)(CCN1CCN(C)C(C)(C)C1)C(=O)O
InChIInChI=1S/C15H31N3O2/c1-12(2)16-15(5,13(19)20)7-8-18-10-9-17(6)14(3,4)11-18/h12,16H,7-11H2,1-6H3,(H,19,20)
InChIKeyBLHQZFNMBRZYLX-UHFFFAOYSA-N
XLogP1.24
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid (CID 63633516) is 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid is CC(C)NC(C)(CCN1CCN(C)C(C)(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid?
The InChIKey is BLHQZFNMBRZYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-12(2)16-15(5,13(19)20)7-8-18-10-9-17(6)14(3,4)11-18/h12,16H,7-11H2,1-6H3,(H,19,20).
What are the key properties of 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid?
2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid has a molecular weight of 285.43 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 63633516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).