ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate

C26H39N3O6S — CID 18056301

About ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate (PubChem CID 18056301) has the molecular formula C26H39N3O6S and a molecular weight of 521.68 g/mol. Its IUPAC name is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
• PubChem CID: 18056301
• Molecular Formula: C26H39N3O6S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.26
• IUPAC Name: ethyl 3-[[2-(3,5-dimethylphenyl)-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)c1cc(C)cc(C)c1
• InChI: InChI=1S/C26H39N3O6S/c1-8-12-29(24(32)20(16-36)28-25(33)35-26(5,6)7)22(19-14-17(3)13-18(4)15-19)23(31)27-11-10-21(30)34-9-2/h8,13-15,20,22,36H,1,9-12,16H2,2-7H3,(H,27,31)(H,28,33)
• InChIKey: SJGVZZJYRDAXRS-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate (CID 18056301) is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(3,5-dimethylphenyl)-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)c1cc(C)cc(C)c1.

What is the InChIKey of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

The InChIKey is SJGVZZJYRDAXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6S/c1-8-12-29(24(32)20(16-36)28-25(33)35-26(5,6)7)22(19-14-17(3)13-18(4)15-19)23(31)27-11-10-21(30)34-9-2/h8,13-15,20,22,36H,1,9-12,16H2,2-7H3,(H,27,31)(H,28,33).

What are the key properties of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate?

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate has a molecular weight of 521.68 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18056301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).