methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate

C24H35N3O7 — CID 18039337

About methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18039337) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18039337
• Molecular Formula: C24H35N3O7
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.25
• IUPAC Name: methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1
• InChI: InChI=1S/C24H35N3O7/c1-14(2)19(26-23(32)34-24(3,4)5)22(31)27(15-11-12-15)20(16-9-7-8-10-17(16)28)21(30)25-13-18(29)33-6/h7-10,14-15,19-20,28H,11-13H2,1-6H3,(H,25,30)(H,26,32)
• InChIKey: BDJZSDJLTKBOMN-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (CID 18039337) is methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1.

What is the InChIKey of methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

The InChIKey is BDJZSDJLTKBOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-14(2)19(26-23(32)34-24(3,4)5)22(31)27(15-11-12-15)20(16-9-7-8-10-17(16)28)21(30)25-13-18(29)33-6/h7-10,14-15,19-20,28H,11-13H2,1-6H3,(H,25,30)(H,26,32).

What are the key properties of methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 477.56 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18039337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).