methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate

C31H57NO6 — CID 10530471

About methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate

methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate (PubChem CID 10530471) has the molecular formula C31H57NO6 and a molecular weight of 539.80 g/mol. Its IUPAC name is methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate.

Molecular Properties

• Compound Name: methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate
• PubChem CID: 10530471
• Molecular Formula: C31H57NO6
• Molecular Weight: 539.80 g/mol
• Exact Mass: 539.42
• IUPAC Name: methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate
• SMILES: CCCCCCCCCCCCCC/C=C\CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H57NO6/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27(33)36-8)32(28(34)37-30(2,3)4)29(35)38-31(5,6)7/h22-23,26H,9-21,24-25H2,1-8H3/b23-22-/t26-/m0/s1
• InChIKey: WJEROEWYBOGSQH-BVBZGZSMSA-N
• XLogP: 9.13
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.80
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate?

The IUPAC name of methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate (CID 10530471) is methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate.

What is the SMILES notation for methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate?

The canonical SMILES for methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate is CCCCCCCCCCCCCC/C=C\CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate?

The InChIKey is WJEROEWYBOGSQH-BVBZGZSMSA-N. The full InChI is InChI=1S/C31H57NO6/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27(33)36-8)32(28(34)37-30(2,3)4)29(35)38-31(5,6)7/h22-23,26H,9-21,24-25H2,1-8H3/b23-22-/t26-/m0/s1.

What are the key properties of methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate?

methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate has a molecular weight of 539.80 g/mol, XLogP of 9.13, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icos-5-enoate is sourced from PubChem (CID 10530471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).