ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate

C27H41N3O6 — CID 18012186

About ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18012186) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18012186
• Molecular Formula: C27H41N3O6
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.30
• IUPAC Name: ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C27H41N3O6/c1-8-35-22(31)14-15-28-24(32)23(20-13-12-17(2)18(3)16-20)30(21-10-9-11-21)25(33)19(4)29-26(34)36-27(5,6)7/h12-13,16,19,21,23H,8-11,14-15H2,1-7H3,(H,28,32)(H,29,34)
• InChIKey: XRHAWMOWFVWITB-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate (CID 18012186) is ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1.

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

The InChIKey is XRHAWMOWFVWITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-8-35-22(31)14-15-28-24(32)23(20-13-12-17(2)18(3)16-20)30(21-10-9-11-21)25(33)19(4)29-26(34)36-27(5,6)7/h12-13,16,19,21,23H,8-11,14-15H2,1-7H3,(H,28,32)(H,29,34).

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

ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 503.64 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18012186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).