ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate

C25H39N3O7S — CID 18026676

About ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (PubChem CID 18026676) has the molecular formula C25H39N3O7S and a molecular weight of 525.67 g/mol. Its IUPAC name is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18026676
• Molecular Formula: C25H39N3O7S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.25
• IUPAC Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H39N3O7S/c1-8-34-19(29)12-14-26-22(31)20(17-11-9-10-16(2)21(17)30)28(6)23(32)18(13-15-36-7)27-24(33)35-25(3,4)5/h9-11,18,20,30H,8,12-15H2,1-7H3,(H,26,31)(H,27,33)
• InChIKey: JUZYVEUFBXBQKJ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (CID 18026676) is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

The InChIKey is JUZYVEUFBXBQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7S/c1-8-34-19(29)12-14-26-22(31)20(17-11-9-10-16(2)21(17)30)28(6)23(32)18(13-15-36-7)27-24(33)35-25(3,4)5/h9-11,18,20,30H,8,12-15H2,1-7H3,(H,26,31)(H,27,33).

What are the key properties of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate has a molecular weight of 525.67 g/mol, XLogP of 2.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18026676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).