methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate

C31H35N3O7 — CID 102266967

About methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate

methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate (PubChem CID 102266967) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate
• PubChem CID: 102266967
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(Oc2ccc(/N=N/C(=O)OC(C)(C)C)cc2)cc1)NC(=O)CCc1ccc(OC)cc1
• InChI: InChI=1S/C31H35N3O7/c1-31(2,3)41-30(37)34-33-23-11-17-26(18-12-23)40-25-15-8-22(9-16-25)20-27(29(36)39-5)32-28(35)19-10-21-6-13-24(38-4)14-7-21/h6-9,11-18,27H,10,19-20H2,1-5H3,(H,32,35)/b34-33+/t27-/m0/s1
• InChIKey: PPVBEELQAHFLKB-KLTBVTQRSA-N
• XLogP: 6.34
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate (CID 102266967) is methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(Oc2ccc(/N=N/C(=O)OC(C)(C)C)cc2)cc1)NC(=O)CCc1ccc(OC)cc1.

What is the InChIKey of methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate?

The InChIKey is PPVBEELQAHFLKB-KLTBVTQRSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-31(2,3)41-30(37)34-33-23-11-17-26(18-12-23)40-25-15-8-22(9-16-25)20-27(29(36)39-5)32-28(35)19-10-21-6-13-24(38-4)14-7-21/h6-9,11-18,27H,10,19-20H2,1-5H3,(H,32,35)/b34-33+/t27-/m0/s1.

What are the key properties of methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate?

methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate has a molecular weight of 561.64 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 102266967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).