(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one

C13H23N5O — CID 124604413

IUPAC(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C13H23N5O/c1-10(2)12(14)13(19)17-5-3-4-11(6-17)7-18-9-15-8-16-18/h8-12H,3-7,14H2,1-2H3/t11-,12-/m0/s1
InChIKeyPLSPERTUPZHVTI-RYUDHWBXSA-N
MW265.36 g/mol
LogP0.50
Rot. Bonds4

About (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one (PubChem CID 124604413) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
PubChem CID124604413
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H](Cn2cncn2)C1
InChIInChI=1S/C13H23N5O/c1-10(2)12(14)13(19)17-5-3-4-11(6-17)7-18-9-15-8-16-18/h8-12H,3-7,14H2,1-2H3/t11-,12-/m0/s1
InChIKeyPLSPERTUPZHVTI-RYUDHWBXSA-N
XLogP0.50
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 119883750
2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 122148329
[(1S,2R)-2-aminocyclopentyl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 124699435
3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 119883770
(2S)-1-morpholin-4-yl-2-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 100841194
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 120800388
2-pyrrolidin-2-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 119883778
(3R)-N-(4-acetylphenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide
CID 97340797
[1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]methylurea
CID 79013238
(2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one
CID 96554894
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119883763
3-methyl-5-[3-(1,2,4-triazol-1-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
CID 136522063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one (CID 124604413) is (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCC[C@H](Cn2cncn2)C1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
The InChIKey is PLSPERTUPZHVTI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23N5O/c1-10(2)12(14)13(19)17-5-3-4-11(6-17)7-18-9-15-8-16-18/h8-12H,3-7,14H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one has a molecular weight of 265.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 124604413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).