methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate

C23H32N4O7S — CID 18027442

About methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18027442) has the molecular formula C23H32N4O7S and a molecular weight of 508.60 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18027442
• Molecular Formula: C23H32N4O7S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.20
• IUPAC Name: methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccc(O)cc1)N(CC#N)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H32N4O7S/c1-23(2,3)34-22(32)26-17(10-13-35-5)21(31)27(12-11-24)19(15-6-8-16(28)9-7-15)20(30)25-14-18(29)33-4/h6-9,17,19,28H,10,12-14H2,1-5H3,(H,25,30)(H,26,32)
• InChIKey: WYWIKXJURDIMMT-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate (CID 18027442) is methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate?

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

What is the InChIKey of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate?

The InChIKey is WYWIKXJURDIMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O7S/c1-23(2,3)34-22(32)26-17(10-13-35-5)21(31)27(12-11-24)19(15-6-8-16(28)9-7-15)20(30)25-14-18(29)33-4/h6-9,17,19,28H,10,12-14H2,1-5H3,(H,25,30)(H,26,32).

What are the key properties of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate?

methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 508.60 g/mol, XLogP of 1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18027442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).