methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

C25H37N3O6S — CID 18057997

About methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 18057997) has the molecular formula C25H37N3O6S and a molecular weight of 507.65 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18057997
• Molecular Formula: C25H37N3O6S
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.24
• IUPAC Name: methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
• SMILES: CCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2C)cc1
• InChI: InChI=1S/C25H37N3O6S/c1-7-16-8-10-17(11-9-16)21(22(30)26-13-20(29)33-6)28(19-12-15(19)2)23(31)18(14-35)27-24(32)34-25(3,4)5/h8-11,15,18-19,21,35H,7,12-14H2,1-6H3,(H,26,30)(H,27,32)
• InChIKey: YNLBTJUVXHDBGL-UHFFFAOYSA-N
• XLogP: 2.64
• 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	507.65
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (CID 18057997) is methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is CCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2C)cc1.

What is the InChIKey of methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?

The InChIKey is YNLBTJUVXHDBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O6S/c1-7-16-8-10-17(11-9-16)21(22(30)26-13-20(29)33-6)28(19-12-15(19)2)23(31)18(14-35)27-24(32)34-25(3,4)5/h8-11,15,18-19,21,35H,7,12-14H2,1-6H3,(H,26,30)(H,27,32).

What are the key properties of methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 507.65 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18057997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).