dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate

C28H36N2O8 — CID 67675694

About dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate

dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate (PubChem CID 67675694) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
• PubChem CID: 67675694
• Molecular Formula: C28H36N2O8
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.25
• IUPAC Name: dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
• SMILES: COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H36N2O8/c1-28(2,3)38-27(34)30-23(19-35-4)25(32)29-22(26(33)37-18-21-13-9-6-10-14-21)15-16-24(31)36-17-20-11-7-5-8-12-20/h5-14,22-23H,15-19H2,1-4H3,(H,29,32)(H,30,34)/t22-,23-/m0/s1
• InChIKey: VYWLCRHPQPTBOG-GOTSBHOMSA-N
• XLogP: 3.28
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate?

The IUPAC name of dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate (CID 67675694) is dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate?

The canonical SMILES for dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate is COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate?

The InChIKey is VYWLCRHPQPTBOG-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-28(2,3)38-27(34)30-23(19-35-4)25(32)29-22(26(33)37-18-21-13-9-6-10-14-21)15-16-24(31)36-17-20-11-7-5-8-12-20/h5-14,22-23H,15-19H2,1-4H3,(H,29,32)(H,30,34)/t22-,23-/m0/s1.

What are the key properties of dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate?

dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate has a molecular weight of 528.60 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate is sourced from PubChem (CID 67675694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).