Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate

C₁₇H₃₄N₂O₅ — CID 59280268

About Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate

Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate (PubChem CID 59280268) has the molecular formula C₁₇H₃₄N₂O₅ and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
• PubChem CID: 59280268
• Molecular Formula: C₁₇H₃₄N₂O₅
• Molecular Weight: 346.47 g/mol
• Exact Mass: 346.25
• IUPAC Name: tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
• SMILES: COC[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H34N2O5/c1-16(2,3)23-14(20)18-11-9-8-10-13(12-22-7)19-15(21)24-17(4,5)6/h13H,8-12H2,1-7H3,(H,18,20)(H,19,21)/t13-/m0/s1
• InChIKey: FXSPIMZOMUPOEG-ZDUSSCGKSA-N
• XLogP: 3.22
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.47
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate (CID 59280268) is tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate is COC[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?

The InChIKey is FXSPIMZOMUPOEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H34N2O5/c1-16(2,3)23-14(20)18-11-9-8-10-13(12-22-7)19-15(21)24-17(4,5)6/h13H,8-12H2,1-7H3,(H,18,20)(H,19,21)/t13-/m0/s1.

What are the key properties of Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?

Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate has a molecular weight of 346.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate is sourced from PubChem (CID 59280268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59280268 — identifiers, structure, computed properties (public domain)

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