ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate

C24H35N3O7S — CID 18056226

About ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate

ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate (PubChem CID 18056226) has the molecular formula C24H35N3O7S and a molecular weight of 509.63 g/mol. Its IUPAC name is ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• PubChem CID: 18056226
• Molecular Formula: C24H35N3O7S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.22
• IUPAC Name: ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• SMILES: C=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(O)cc1
• InChI: InChI=1S/C24H35N3O7S/c1-6-14-27(22(31)18(15-35)26-23(32)34-24(3,4)5)20(16-8-10-17(28)11-9-16)21(30)25-13-12-19(29)33-7-2/h6,8-11,18,20,28,35H,1,7,12-15H2,2-5H3,(H,25,30)(H,26,32)
• InChIKey: RBBRKDQNOUUZJH-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 134.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate (CID 18056226) is ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate is C=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(O)cc1.

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

The InChIKey is RBBRKDQNOUUZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O7S/c1-6-14-27(22(31)18(15-35)26-23(32)34-24(3,4)5)20(16-8-10-17(28)11-9-16)21(30)25-13-12-19(29)33-7-2/h6,8-11,18,20,28,35H,1,7,12-15H2,2-5H3,(H,25,30)(H,26,32).

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

ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate has a molecular weight of 509.63 g/mol, XLogP of 2.34, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18056226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).