methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate

C26H34N4O5S — CID 15536820

About methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 15536820) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 15536820
• Molecular Formula: C26H34N4O5S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.22
• IUPAC Name: methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C26H34N4O5S/c1-26(2,3)35-25(33)30(22(15-16-36-7)24(32)34-6)23(31)18-9-8-10-20(17-18)28-27-19-11-13-21(14-12-19)29(4)5/h8-14,17,22H,15-16H2,1-7H3/b28-27+/t22-/m0/s1
• InChIKey: FJHUKFNFSUMSFO-XJPNONJMSA-N
• XLogP: 5.84
• TPSA: 100.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate (CID 15536820) is methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1.

What is the InChIKey of methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is FJHUKFNFSUMSFO-XJPNONJMSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-26(2,3)35-25(33)30(22(15-16-36-7)24(32)34-6)23(31)18-9-8-10-20(17-18)28-27-19-11-13-21(14-12-19)29(4)5/h8-14,17,22H,15-16H2,1-7H3/b28-27+/t22-/m0/s1.

What are the key properties of methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?

methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 514.65 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 15536820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).