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

C26H37N3O6S — CID 18026616

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

ethyl 3-[[2-(2-ethynylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (PubChem CID 18026616) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is ethyl 3-[[2-(2-ethynylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-ethynylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18026616
• Molecular Formula: C26H37N3O6S
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.24
• IUPAC Name: ethyl 3-[[2-(2-ethynylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• SMILES: C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H37N3O6S/c1-8-18-12-10-11-13-19(18)22(23(31)27-16-14-21(30)34-9-2)29(6)24(32)20(15-17-36-7)28-25(33)35-26(3,4)5/h1,10-13,20,22H,9,14-17H2,2-7H3,(H,27,31)(H,28,33)
• InChIKey: LIMPCLUTPZXYPV-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(2-ethynylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (CID 18026616) is ethyl 3-[[2-(2-ethynylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2-ethynylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

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

The InChIKey is LIMPCLUTPZXYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-8-18-12-10-11-13-19(18)22(23(31)27-16-14-21(30)34-9-2)29(6)24(32)20(15-17-36-7)28-25(33)35-26(3,4)5/h1,10-13,20,22H,9,14-17H2,2-7H3,(H,27,31)(H,28,33).

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

ethyl 3-[[2-(2-ethynylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate has a molecular weight of 519.66 g/mol, XLogP of 2.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-ethynylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18026616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).