ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate

C25H31N3O6S — CID 18055686

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

ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18055686) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18055686
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(C#C)C(=O)C(CS)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H31N3O6S/c1-7-17-12-10-11-13-18(17)21(22(30)26-15-14-20(29)33-9-3)28(8-2)23(31)19(16-35)27-24(32)34-25(4,5)6/h1-2,10-13,19,21,35H,9,14-16H2,3-6H3,(H,26,30)(H,27,32)
• InChIKey: UPOIPQINKHXQNF-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (CID 18055686) is ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(C#C)C(=O)C(CS)NC(=O)OC(C)(C)C.

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

The InChIKey is UPOIPQINKHXQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-7-17-12-10-11-13-18(17)21(22(30)26-15-14-20(29)33-9-3)28(8-2)23(31)19(16-35)27-24(32)34-25(4,5)6/h1-2,10-13,19,21,35H,9,14-16H2,3-6H3,(H,26,30)(H,27,32).

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

ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 501.61 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18055686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).