methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate

C23H33N3O8 — CID 18033892

About methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate (PubChem CID 18033892) has the molecular formula C23H33N3O8 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18033892
• Molecular Formula: C23H33N3O8
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.23
• IUPAC Name: methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C23H33N3O8/c1-13-10-14(6-9-17(13)28)19(20(30)24-11-18(29)33-5)26(15-7-8-15)21(31)16(12-27)25-22(32)34-23(2,3)4/h6,9-10,15-16,19,27-28H,7-8,11-12H2,1-5H3,(H,24,30)(H,25,32)
• InChIKey: LGKROTDVUFRFAE-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate (CID 18033892) is methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The InChIKey is LGKROTDVUFRFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O8/c1-13-10-14(6-9-17(13)28)19(20(30)24-11-18(29)33-5)26(15-7-8-15)21(31)16(12-27)25-22(32)34-23(2,3)4/h6,9-10,15-16,19,27-28H,7-8,11-12H2,1-5H3,(H,24,30)(H,25,32).

What are the key properties of methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate has a molecular weight of 479.53 g/mol, XLogP of 0.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18033892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).