methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C24H28FN3O8 — CID 10815418

About methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 10815418) has the molecular formula C24H28FN3O8 and a molecular weight of 505.50 g/mol. Its IUPAC name is methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• PubChem CID: 10815418
• Molecular Formula: C24H28FN3O8
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.19
• IUPAC Name: methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• SMILES: COC(=O)[C@@H](Cc1ccc([N+](=O)[O-])c(F)c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28FN3O8/c1-24(2,3)36-23(32)27-18(12-14-5-8-16(29)9-6-14)21(30)26-19(22(31)35-4)13-15-7-10-20(28(33)34)17(25)11-15/h5-11,18-19,29H,12-13H2,1-4H3,(H,26,30)(H,27,32)/t18-,19+/m0/s1
• InChIKey: IQIJHWHALLBKIX-RBUKOAKNSA-N
• XLogP: 2.78
• TPSA: 157.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The IUPAC name of methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 10815418) is methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

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

The canonical SMILES for methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COC(=O)[C@@H](Cc1ccc([N+](=O)[O-])c(F)c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The InChIKey is IQIJHWHALLBKIX-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H28FN3O8/c1-24(2,3)36-23(32)27-18(12-14-5-8-16(29)9-6-14)21(30)26-19(22(31)35-4)13-15-7-10-20(28(33)34)17(25)11-15/h5-11,18-19,29H,12-13H2,1-4H3,(H,26,30)(H,27,32)/t18-,19+/m0/s1.

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

methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 505.50 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 10815418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).