(2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one

C13H24N6O2 — CID 25162993

IUPAC(2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one
SMILESCC(C)[C@H](N)c1cn([C@@H](CO)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C13H24N6O2/c1-9(2)12(14)10-7-19(17-16-10)11(8-20)13(21)18-5-3-15-4-6-18/h7,9,11-12,15,20H,3-6,8,14H2,1-2H3/t11-,12-/m0/s1
InChIKeyIODUHSQKBMBGDO-RYUDHWBXSA-N
MW296.38 g/mol
LogP-1.10
Rot. Bonds5

About (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one

(2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one (PubChem CID 25162993) has the molecular formula C13H24N6O2 and a molecular weight of 296.38 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one
PubChem CID25162993
Molecular FormulaC13H24N6O2
Molecular Weight296.38 g/mol
Exact Mass296.20
IUPAC Name(2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one
SMILESCC(C)[C@H](N)c1cn([C@@H](CO)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C13H24N6O2/c1-9(2)12(14)10-7-19(17-16-10)11(8-20)13(21)18-5-3-15-4-6-18/h7,9,11-12,15,20H,3-6,8,14H2,1-2H3/t11-,12-/m0/s1
InChIKeyIODUHSQKBMBGDO-RYUDHWBXSA-N
XLogP-1.10
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one (CID 25162993) is (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one is CC(C)[C@H](N)c1cn([C@@H](CO)C(=O)N2CCNCC2)nn1.
What is the InChIKey of (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one?
The InChIKey is IODUHSQKBMBGDO-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H24N6O2/c1-9(2)12(14)10-7-19(17-16-10)11(8-20)13(21)18-5-3-15-4-6-18/h7,9,11-12,15,20H,3-6,8,14H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one?
(2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one has a molecular weight of 296.38 g/mol, XLogP of -1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 25162993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).