methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate

C29H37N3O7 — CID 18215354

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

methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 18215354) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18215354
• Molecular Formula: C29H37N3O7
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.26
• IUPAC Name: methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C29H37N3O7/c1-18-15-22(18)32(25(20-13-9-10-14-23(20)33)26(35)30-17-24(34)38-5)27(36)21(16-19-11-7-6-8-12-19)31-28(37)39-29(2,3)4/h6-14,18,21-22,25,33H,15-17H2,1-5H3,(H,30,35)(H,31,37)
• InChIKey: LEPKNQIQVFETFV-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.10
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-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate (CID 18215354) is methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1C.

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

The InChIKey is LEPKNQIQVFETFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-18-15-22(18)32(25(20-13-9-10-14-23(20)33)26(35)30-17-24(34)38-5)27(36)21(16-19-11-7-6-8-12-19)31-28(37)39-29(2,3)4/h6-14,18,21-22,25,33H,15-17H2,1-5H3,(H,30,35)(H,31,37).

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

methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 539.63 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18215354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).