methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

C24H28FN3O9 — CID 11260938

About methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (PubChem CID 11260938) has the molecular formula C24H28FN3O9 and a molecular weight of 521.50 g/mol. Its IUPAC name is methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
• PubChem CID: 11260938
• Molecular Formula: C24H28FN3O9
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.18
• IUPAC Name: methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
• SMILES: COC(=O)[C@@H](Cc1ccc(F)c([N+](=O)[O-])c1)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OC)c(O)c1
• InChI: InChI=1S/C24H28FN3O9/c1-24(2,3)37-23(32)27-20(14-7-9-19(35-4)18(29)12-14)21(30)26-16(22(31)36-5)10-13-6-8-15(25)17(11-13)28(33)34/h6-9,11-12,16,20,29H,10H2,1-5H3,(H,26,30)(H,27,32)/t16-,20-/m1/s1
• InChIKey: QUDGQPXTCRTQTN-OXQOHEQNSA-N
• XLogP: 2.91
• TPSA: 166.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?

The IUPAC name of methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (CID 11260938) is methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?

The canonical SMILES for methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is COC(=O)[C@@H](Cc1ccc(F)c([N+](=O)[O-])c1)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OC)c(O)c1.

What is the InChIKey of methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?

The InChIKey is QUDGQPXTCRTQTN-OXQOHEQNSA-N. The full InChI is InChI=1S/C24H28FN3O9/c1-24(2,3)37-23(32)27-20(14-7-9-19(35-4)18(29)12-14)21(30)26-16(22(31)36-5)10-13-6-8-15(25)17(11-13)28(33)34/h6-9,11-12,16,20,29H,10H2,1-5H3,(H,26,30)(H,27,32)/t16-,20-/m1/s1.

What are the key properties of methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?

methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 521.50 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 11260938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).