ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate

C26H39N3O7S — CID 18058026

About ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate (PubChem CID 18058026) has the molecular formula C26H39N3O7S and a molecular weight of 537.68 g/mol. Its IUPAC name is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18058026
• Molecular Formula: C26H39N3O7S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.25
• IUPAC Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C26H39N3O7S/c1-7-35-20(30)11-12-27-23(32)21(17-10-8-9-15(2)22(17)31)29(19-13-16(19)3)24(33)18(14-37)28-25(34)36-26(4,5)6/h8-10,16,18-19,21,31,37H,7,11-14H2,1-6H3,(H,27,32)(H,28,34)
• InChIKey: OYDXPZZOIZTIFK-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 134.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate (CID 18058026) is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1C.

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

The InChIKey is OYDXPZZOIZTIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O7S/c1-7-35-20(30)11-12-27-23(32)21(17-10-8-9-15(2)22(17)31)29(19-13-16(19)3)24(33)18(14-37)28-25(34)36-26(4,5)6/h8-10,16,18-19,21,31,37H,7,11-14H2,1-6H3,(H,27,32)(H,28,34).

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

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate has a molecular weight of 537.68 g/mol, XLogP of 2.87, 11 rotatable bonds, 4 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-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18058026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).