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

C24H37N3O7S — CID 18026511

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

ethyl 3-[[2-(2-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (PubChem CID 18026511) has the molecular formula C24H37N3O7S and a molecular weight of 511.64 g/mol. Its IUPAC name is ethyl 3-[[2-(2-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18026511
• Molecular Formula: C24H37N3O7S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.24
• IUPAC Name: ethyl 3-[[2-(2-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H37N3O7S/c1-7-33-19(29)12-14-25-21(30)20(16-10-8-9-11-18(16)28)27(5)22(31)17(13-15-35-6)26-23(32)34-24(2,3)4/h8-11,17,20,28H,7,12-15H2,1-6H3,(H,25,30)(H,26,32)
• InChIKey: LSJGPBYSUVTAMU-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	2.61
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-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (CID 18026511) is ethyl 3-[[2-(2-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

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

The InChIKey is LSJGPBYSUVTAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O7S/c1-7-33-19(29)12-14-25-21(30)20(16-10-8-9-11-18(16)28)27(5)22(31)17(13-15-35-6)26-23(32)34-24(2,3)4/h8-11,17,20,28H,7,12-15H2,1-6H3,(H,25,30)(H,26,32).

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

ethyl 3-[[2-(2-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate has a molecular weight of 511.64 g/mol, XLogP of 2.61, 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-hydroxyphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18026511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).