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

C25H39N3O6S — CID 18058852

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

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate (PubChem CID 18058852) has the molecular formula C25H39N3O6S and a molecular weight of 509.67 g/mol. Its IUPAC name is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
• PubChem CID: 18058852
• Molecular Formula: C25H39N3O6S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.26
• IUPAC Name: methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
• SMILES: CCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C25H39N3O6S/c1-8-16(3)28(23(31)19(15-35)27-24(32)34-25(4,5)6)21(22(30)26-14-20(29)33-7)18-12-10-17(9-2)11-13-18/h10-13,16,19,21,35H,8-9,14-15H2,1-7H3,(H,26,30)(H,27,32)
• InChIKey: QPSGNOPDAFFWDJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	3.03
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-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate (CID 18058852) is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate.

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

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

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

The InChIKey is QPSGNOPDAFFWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6S/c1-8-16(3)28(23(31)19(15-35)27-24(32)34-25(4,5)6)21(22(30)26-14-20(29)33-7)18-12-10-17(9-2)11-13-18/h10-13,16,19,21,35H,8-9,14-15H2,1-7H3,(H,26,30)(H,27,32).

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

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate has a molecular weight of 509.67 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18058852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).