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

C27H41N3O6S — CID 18057756

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

ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18057756) has the molecular formula C27H41N3O6S and a molecular weight of 535.71 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18057756
• Molecular Formula: C27H41N3O6S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.27
• IUPAC Name: ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C27H41N3O6S/c1-7-35-22(31)13-14-28-24(32)23(20-12-11-17(2)15-18(20)3)30(19-9-8-10-19)25(33)21(16-37)29-26(34)36-27(4,5)6/h11-12,15,19,21,23,37H,7-10,13-14,16H2,1-6H3,(H,28,32)(H,29,34)
• InChIKey: XMUVVIBTNIGGHX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate (CID 18057756) is ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CCC1.

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

The InChIKey is XMUVVIBTNIGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6S/c1-7-35-22(31)13-14-28-24(32)23(20-12-11-17(2)15-18(20)3)30(19-9-8-10-19)25(33)21(16-37)29-26(34)36-27(4,5)6/h11-12,15,19,21,23,37H,7-10,13-14,16H2,1-6H3,(H,28,32)(H,29,34).

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

ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 535.71 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18057756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).