ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate

C25H35N3O7S — CID 18056811

About ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate (PubChem CID 18056811) has the molecular formula C25H35N3O7S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18056811
• Molecular Formula: C25H35N3O7S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.22
• IUPAC Name: ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
• SMILES: C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C25H35N3O7S/c1-6-17-8-10-18(11-9-17)21(22(31)26-13-12-20(30)34-7-2)28(14-15-29)23(32)19(16-36)27-24(33)35-25(3,4)5/h1,8-11,19,21,29,36H,7,12-16H2,2-5H3,(H,26,31)(H,27,33)
• InChIKey: KKVOGJWDPIHSBD-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 134.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate (CID 18056811) is ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate is C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is KKVOGJWDPIHSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O7S/c1-6-17-8-10-18(11-9-17)21(22(31)26-13-12-20(30)34-7-2)28(14-15-29)23(32)19(16-36)27-24(33)35-25(3,4)5/h1,8-11,19,21,29,36H,7,12-16H2,2-5H3,(H,26,31)(H,27,33).

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

ethyl 3-[[2-(4-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate has a molecular weight of 521.64 g/mol, XLogP of 1.42, 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-ethynylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18056811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).