dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C50H55N3O11 — CID 67655527

About dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 67655527) has the molecular formula C50H55N3O11 and a molecular weight of 874.00 g/mol. Its IUPAC name is dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
• PubChem CID: 67655527
• Molecular Formula: C50H55N3O11
• Molecular Weight: 874.00 g/mol
• Exact Mass: 873.38
• IUPAC Name: dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
• SMILES: CC(C)(C)OC(=O)N(CCc1ccccc1)C(=O)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C36H36N2O7.C14H19NO4/c1-36(2,3)45-35(42)38(20-19-26-13-7-4-8-14-26)34(41)37-31-22-29(32(39)43-24-27-15-9-5-10-16-27)21-30(23-31)33(40)44-25-28-17-11-6-12-18-28;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-18,21-23H,19-20,24-25H2,1-3H3,(H,37,41);4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t;11-/m.0/s1
• InChIKey: MVWGDJPPABPUSV-WUSPCOQVSA-N
• XLogP: 9.62
• TPSA: 186.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.00
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?

The IUPAC name of dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 67655527) is dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

What is the SMILES notation for dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?

The canonical SMILES for dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N(CCc1ccccc1)C(=O)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?

The InChIKey is MVWGDJPPABPUSV-WUSPCOQVSA-N. The full InChI is InChI=1S/C36H36N2O7.C14H19NO4/c1-36(2,3)45-35(42)38(20-19-26-13-7-4-8-14-26)34(41)37-31-22-29(32(39)43-24-27-15-9-5-10-16-27)21-30(23-31)33(40)44-25-28-17-11-6-12-18-28;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-18,21-23H,19-20,24-25H2,1-3H3,(H,37,41);4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t;11-/m.0/s1.

What are the key properties of dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?

dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 874.00 g/mol, XLogP of 9.62, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67655527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).