methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate

C25H37N3O9 — CID 59947197

About methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate

methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate (PubChem CID 59947197) has the molecular formula C25H37N3O9 and a molecular weight of 523.58 g/mol. Its IUPAC name is methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate
• PubChem CID: 59947197
• Molecular Formula: C25H37N3O9
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.25
• IUPAC Name: methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate
• SMILES: COOCC1CCC[C@@H](C(=O)OC)N1C(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37N3O9/c1-25(2,3)37-24(32)27-19(14-26-23(31)35-15-17-10-7-6-8-11-17)21(29)28-18(16-36-34-5)12-9-13-20(28)22(30)33-4/h6-8,10-11,18-20H,9,12-16H2,1-5H3,(H,26,31)(H,27,32)/t18?,19-,20-/m0/s1
• InChIKey: HDHIRLXXUKUIRS-YPJRHXLCSA-N
• XLogP: 2.31
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate?

The IUPAC name of methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate (CID 59947197) is methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate?

The canonical SMILES for methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate is COOCC1CCC[C@@H](C(=O)OC)N1C(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate?

The InChIKey is HDHIRLXXUKUIRS-YPJRHXLCSA-N. The full InChI is InChI=1S/C25H37N3O9/c1-25(2,3)37-24(32)27-19(14-26-23(31)35-15-17-10-7-6-8-11-17)21(29)28-18(16-36-34-5)12-9-13-20(28)22(30)33-4/h6-8,10-11,18-20H,9,12-16H2,1-5H3,(H,26,31)(H,27,32)/t18?,19-,20-/m0/s1.

What are the key properties of methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate?

methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate has a molecular weight of 523.58 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 59947197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).