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

C23H32N4O7 — CID 18033262

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

methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18033262) has the molecular formula C23H32N4O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18033262
• Molecular Formula: C23H32N4O7
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.23
• IUPAC Name: methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cccc(C)c1C)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H32N4O7/c1-14-8-7-9-16(15(14)2)19(20(30)25-12-18(29)33-6)27(11-10-24)21(31)17(13-28)26-22(32)34-23(3,4)5/h7-9,17,19,28H,11-13H2,1-6H3,(H,25,30)(H,26,32)
• InChIKey: QBJOEAGBWSEOBM-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	0.87
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-(2,3-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate (CID 18033262) is methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cccc(C)c1C)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-(2,3-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is QBJOEAGBWSEOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O7/c1-14-8-7-9-16(15(14)2)19(20(30)25-12-18(29)33-6)27(11-10-24)21(31)17(13-28)26-22(32)34-23(3,4)5/h7-9,17,19,28H,11-13H2,1-6H3,(H,25,30)(H,26,32).

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

methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 476.53 g/mol, XLogP of 0.87, 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-(2,3-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18033262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).