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

C27H43N3O6S — CID 18058926

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

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18058926) has the molecular formula C27H43N3O6S and a molecular weight of 537.72 g/mol. Its IUPAC name is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18058926
• Molecular Formula: C27H43N3O6S
• Molecular Weight: 537.72 g/mol
• Exact Mass: 537.29
• IUPAC Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C27H43N3O6S/c1-9-19(5)30(25(33)21(16-37)29-26(34)36-27(6,7)8)23(20-12-11-17(3)18(4)15-20)24(32)28-14-13-22(31)35-10-2/h11-12,15,19,21,23,37H,9-10,13-14,16H2,1-8H3,(H,28,32)(H,29,34)
• InChIKey: CFDLHKBOQSMMGS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	3.86
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-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate (CID 18058926) is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CS)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]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is CFDLHKBOQSMMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6S/c1-9-19(5)30(25(33)21(16-37)29-26(34)36-27(6,7)8)23(20-12-11-17(3)18(4)15-20)24(32)28-14-13-22(31)35-10-2/h11-12,15,19,21,23,37H,9-10,13-14,16H2,1-8H3,(H,28,32)(H,29,34).

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

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 537.72 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 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]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18058926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).