ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate

C28H45N3O6 — CID 18041076

About ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18041076) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18041076
• Molecular Formula: C28H45N3O6
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C
• InChI: InChI=1S/C28H45N3O6/c1-11-36-21(32)15-16-29-24(33)23(20-14-12-13-19(4)17-20)31(27(5,6)7)25(34)22(18(2)3)30-26(35)37-28(8,9)10/h12-14,17-18,22-23H,11,15-16H2,1-10H3,(H,29,33)(H,30,35)
• InChIKey: DSJJOJKAEUKXQD-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18041076) is ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C.

What is the InChIKey of ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The InChIKey is DSJJOJKAEUKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-11-36-21(32)15-16-29-24(33)23(20-14-12-13-19(4)17-20)31(27(5,6)7)25(34)22(18(2)3)30-26(35)37-28(8,9)10/h12-14,17-18,22-23H,11,15-16H2,1-10H3,(H,29,33)(H,30,35).

What are the key properties of ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 519.68 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18041076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).