ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate

C29H47N3O6S — CID 18030366

About ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18030366) has the molecular formula C29H47N3O6S and a molecular weight of 565.78 g/mol. Its IUPAC name is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18030366
• Molecular Formula: C29H47N3O6S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.32
• IUPAC Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C29H47N3O6S/c1-10-21(5)32(27(35)23(13-15-39-9)31-28(36)38-29(6,7)8)25(22-17-19(3)16-20(4)18-22)26(34)30-14-12-24(33)37-11-2/h16-18,21,23,25H,10-15H2,1-9H3,(H,30,34)(H,31,36)
• InChIKey: PCRRBZICTRNMJZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (CID 18030366) is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CC.

What is the InChIKey of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is PCRRBZICTRNMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6S/c1-10-21(5)32(27(35)23(13-15-39-9)31-28(36)38-29(6,7)8)25(22-17-19(3)16-20(4)18-22)26(34)30-14-12-24(33)37-11-2/h16-18,21,23,25H,10-15H2,1-9H3,(H,30,34)(H,31,36).

What are the key properties of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 565.78 g/mol, XLogP of 4.69, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18030366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).