ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

C27H43N3O6 — CID 18012771

About ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18012771) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18012771
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C27H43N3O6/c1-11-35-20(31)15-16-28-23(32)22(21-17(2)13-12-14-18(21)3)30(26(5,6)7)24(33)19(4)29-25(34)36-27(8,9)10/h12-14,19,22H,11,15-16H2,1-10H3,(H,28,32)(H,29,34)
• InChIKey: XRDVIERGQUHNOV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (CID 18012771) is ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is XRDVIERGQUHNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-11-35-20(31)15-16-28-23(32)22(21-17(2)13-12-14-18(21)3)30(26(5,6)7)24(33)19(4)29-25(34)36-27(8,9)10/h12-14,19,22H,11,15-16H2,1-10H3,(H,28,32)(H,29,34).

What are the key properties of ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 505.66 g/mol, XLogP of 3.95, 9 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18012771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).