ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate

C29H47N3O7S — CID 18060426

About ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate

ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18060426) has the molecular formula C29H47N3O7S and a molecular weight of 581.78 g/mol. Its IUPAC name is ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate
• PubChem CID: 18060426
• Molecular Formula: C29H47N3O7S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.31
• IUPAC Name: ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate
• SMILES: CCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1O
• InChI: InChI=1S/C29H47N3O7S/c1-6-8-9-10-11-14-19-32(27(36)22(20-40)31-28(37)39-29(3,4)5)25(21-15-12-13-16-23(21)33)26(35)30-18-17-24(34)38-7-2/h12-13,15-16,22,25,33,40H,6-11,14,17-20H2,1-5H3,(H,30,35)(H,31,37)
• InChIKey: KBWRJKHWVCQUCV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 134.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	4.51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate (CID 18060426) is ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate is CCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1O.

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

The InChIKey is KBWRJKHWVCQUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O7S/c1-6-8-9-10-11-14-19-32(27(36)22(20-40)31-28(37)39-29(3,4)5)25(21-15-12-13-16-23(21)33)26(35)30-18-17-24(34)38-7-2/h12-13,15-16,22,25,33,40H,6-11,14,17-20H2,1-5H3,(H,30,35)(H,31,37).

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

ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 581.78 g/mol, XLogP of 4.51, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18060426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).