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

C25H39N3O8 — CID 18036367

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

methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate (PubChem CID 18036367) has the molecular formula C25H39N3O8 and a molecular weight of 509.60 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate
• PubChem CID: 18036367
• Molecular Formula: C25H39N3O8
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.27
• IUPAC Name: methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate
• SMILES: CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O
• InChI: InChI=1S/C25H39N3O8/c1-7-8-9-13-28(23(33)18(15-29)27-24(34)36-25(3,4)5)20(22(32)26-14-19(30)35-6)17-12-10-11-16(2)21(17)31/h10-12,18,20,29,31H,7-9,13-15H2,1-6H3,(H,26,32)(H,27,34)
• InChIKey: OTDWVWBGVUPXLW-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate (CID 18036367) is methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate is CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O.

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

The InChIKey is OTDWVWBGVUPXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O8/c1-7-8-9-13-28(23(33)18(15-29)27-24(34)36-25(3,4)5)20(22(32)26-14-19(30)35-6)17-12-10-11-16(2)21(17)31/h10-12,18,20,29,31H,7-9,13-15H2,1-6H3,(H,26,32)(H,27,34).

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

methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate has a molecular weight of 509.60 g/mol, XLogP of 1.94, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate is sourced from PubChem (CID 18036367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).