tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate

C20H36IN3O6 — CID 90680359

About tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate

tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (PubChem CID 90680359) has the molecular formula C20H36IN3O6 and a molecular weight of 541.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
• PubChem CID: 90680359
• Molecular Formula: C20H36IN3O6
• Molecular Weight: 541.43 g/mol
• Exact Mass: 541.16
• IUPAC Name: tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
• SMILES: C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CI)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H36IN3O6/c1-13(17(27)29-19(2,3)4)23-16(26)14(24-15(25)12-21)10-8-9-11-22-18(28)30-20(5,6)7/h13-14H,8-12H2,1-7H3,(H,22,28)(H,23,26)(H,24,25)/t13-,14+/m1/s1
• InChIKey: VSGVSMLUXIQVPW-KGLIPLIRSA-N
• XLogP: 2.45
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

The IUPAC name of tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (CID 90680359) is tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

The canonical SMILES for tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CI)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

The InChIKey is VSGVSMLUXIQVPW-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H36IN3O6/c1-13(17(27)29-19(2,3)4)23-16(26)14(24-15(25)12-21)10-8-9-11-22-18(28)30-20(5,6)7/h13-14H,8-12H2,1-7H3,(H,22,28)(H,23,26)(H,24,25)/t13-,14+/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate has a molecular weight of 541.43 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(2S)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is sourced from PubChem (CID 90680359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).