3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid

C19H33N5O3 — CID 71124105

IUPAC3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid
SMILESCCC(C)[C@@H](C(=O)N1CCN(C(C)(C)C)CC1)n1cc(CCC(=O)O)nn1
InChIInChI=1S/C19H33N5O3/c1-6-14(2)17(24-13-15(20-21-24)7-8-16(25)26)18(27)22-9-11-23(12-10-22)19(3,4)5/h13-14,17H,6-12H2,1-5H3,(H,25,26)/t14?,17-/m0/s1
InChIKeyWRZYMLQIDNNANR-JRZJBTRGSA-N
MW379.51 g/mol
LogP1.83
Rot. Bonds7

About 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid

3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid (PubChem CID 71124105) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid
PubChem CID71124105
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Name3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid
SMILESCCC(C)[C@@H](C(=O)N1CCN(C(C)(C)C)CC1)n1cc(CCC(=O)O)nn1
InChIInChI=1S/C19H33N5O3/c1-6-14(2)17(24-13-15(20-21-24)7-8-16(25)26)18(27)22-9-11-23(12-10-22)19(3,4)5/h13-14,17H,6-12H2,1-5H3,(H,25,26)/t14?,17-/m0/s1
InChIKeyWRZYMLQIDNNANR-JRZJBTRGSA-N
XLogP1.83
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid (CID 71124105) is 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid is CCC(C)[C@@H](C(=O)N1CCN(C(C)(C)C)CC1)n1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid?
The InChIKey is WRZYMLQIDNNANR-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-6-14(2)17(24-13-15(20-21-24)7-8-16(25)26)18(27)22-9-11-23(12-10-22)19(3,4)5/h13-14,17H,6-12H2,1-5H3,(H,25,26)/t14?,17-/m0/s1.
What are the key properties of 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid?
3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid has a molecular weight of 379.51 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 71124105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).