(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C20H32N2O4 — CID 95216214

About (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95216214) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
• PubChem CID: 95216214
• Molecular Formula: C20H32N2O4
• Molecular Weight: 364.49 g/mol
• Exact Mass: 364.24
• IUPAC Name: (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
• SMILES: CC(C)c1ccc(CN2CCC[C@](O)(CNC(C)(CO)CO)C2=O)cc1
• InChI: InChI=1S/C20H32N2O4/c1-15(2)17-7-5-16(6-8-17)11-22-10-4-9-20(26,18(22)25)12-21-19(3,13-23)14-24/h5-8,15,21,23-24,26H,4,9-14H2,1-3H3/t20-/m0/s1
• InChIKey: ZOVQSBHYHJGWQB-FQEVSTJZSA-N
• XLogP: 1.00
• TPSA: 93.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.49
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

The IUPAC name of (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95216214) is (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

What is the SMILES notation for (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

The canonical SMILES for (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@](O)(CNC(C)(CO)CO)C2=O)cc1.

What is the InChIKey of (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

The InChIKey is ZOVQSBHYHJGWQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-15(2)17-7-5-16(6-8-17)11-22-10-4-9-20(26,18(22)25)12-21-19(3,13-23)14-24/h5-8,15,21,23-24,26H,4,9-14H2,1-3H3/t20-/m0/s1.

What are the key properties of (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 364.49 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95216214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).