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

C22H30N4O7 — CID 18033112

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

methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (PubChem CID 18033112) has the molecular formula C22H30N4O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18033112
• Molecular Formula: C22H30N4O7
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.21
• IUPAC Name: methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccc(C)cc1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H30N4O7/c1-14-6-8-15(9-7-14)18(19(29)24-12-17(28)32-5)26(11-10-23)20(30)16(13-27)25-21(31)33-22(2,3)4/h6-9,16,18,27H,11-13H2,1-5H3,(H,24,29)(H,25,31)
• InChIKey: WJYPTZKIFWPYIA-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (CID 18033112) is methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)cc1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C.

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

The InChIKey is WJYPTZKIFWPYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O7/c1-14-6-8-15(9-7-14)18(19(29)24-12-17(28)32-5)26(11-10-23)20(30)16(13-27)25-21(31)33-22(2,3)4/h6-9,16,18,27H,11-13H2,1-5H3,(H,24,29)(H,25,31).

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

methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate has a molecular weight of 462.50 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18033112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).