ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

C28H45N3O6 — CID 18013881

About ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 18013881) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18013881
• Molecular Formula: C28H45N3O6
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C28H45N3O6/c1-11-28(9,10)31(25(34)20(5)30-26(35)37-27(6,7)8)23(21-15-13-14-18(3)19(21)4)24(33)29-17-16-22(32)36-12-2/h13-15,20,23H,11-12,16-17H2,1-10H3,(H,29,33)(H,30,35)
• InChIKey: PZGWMCIBXWZKIB-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (CID 18013881) is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)CC.

What is the InChIKey of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

The InChIKey is PZGWMCIBXWZKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-11-28(9,10)31(25(34)20(5)30-26(35)37-27(6,7)8)23(21-15-13-14-18(3)19(21)4)24(33)29-17-16-22(32)36-12-2/h13-15,20,23H,11-12,16-17H2,1-10H3,(H,29,33)(H,30,35).

What are the key properties of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 519.68 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18013881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).