(3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C19H34N2O6 — CID 87219761

About (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 87219761) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 87219761
• Molecular Formula: C19H34N2O6
• Molecular Weight: 386.49 g/mol
• Exact Mass: 386.24
• IUPAC Name: (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC1CC[N+]([O-])(C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C1
• InChI: InChI=1S/C19H34N2O6/c1-12-8-9-21(26,14(22)10-12)16(18(2,3)4)13(11-15(23)24)20-17(25)27-19(5,6)7/h12-13,16H,8-11H2,1-7H3,(H,20,25)(H,23,24)/t12?,13-,16?,21?/m0/s1
• InChIKey: DULYKWXHFYIDJQ-YABIQCPGSA-N
• XLogP: 3.04
• TPSA: 115.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 87219761) is (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC1CC[N+]([O-])(C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C1.

What is the InChIKey of (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is DULYKWXHFYIDJQ-YABIQCPGSA-N. The full InChI is InChI=1S/C19H34N2O6/c1-12-8-9-21(26,14(22)10-12)16(18(2,3)4)13(11-15(23)24)20-17(25)27-19(5,6)7/h12-13,16H,8-11H2,1-7H3,(H,20,25)(H,23,24)/t12?,13-,16?,21?/m0/s1.

What are the key properties of (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 386.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5,5-dimethyl-4-(4-methyl-1-oxido-2-oxopiperidin-1-ium-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 87219761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).