methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate

C25H35N3O6 — CID 18012922

About methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18012922) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• PubChem CID: 18012922
• Molecular Formula: C25H35N3O6
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.25
• IUPAC Name: methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• SMILES: C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C25H35N3O6/c1-8-10-15-28(23(31)17(3)27-24(32)34-25(4,5)6)21(22(30)26-16-20(29)33-7)19-13-11-18(9-2)12-14-19/h2,11-14,17,21H,8,10,15-16H2,1,3-7H3,(H,26,30)(H,27,32)
• InChIKey: DMZVULUTNQWGFJ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (CID 18012922) is methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The InChIKey is DMZVULUTNQWGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-8-10-15-28(23(31)17(3)27-24(32)34-25(4,5)6)21(22(30)26-16-20(29)33-7)19-13-11-18(9-2)12-14-19/h2,11-14,17,21H,8,10,15-16H2,1,3-7H3,(H,26,30)(H,27,32).

What are the key properties of methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 473.57 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18012922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).