sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate

C17H14N3NaO8 — CID 17388694

IUPACsodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)[O-])C(O)c1cccc([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C17H15N3O8.Na/c21-14(8-10-4-6-12(7-5-10)19(25)26)18-15(17(23)24)16(22)11-2-1-3-13(9-11)20(27)28;/h1-7,9,15-16,22H,8H2,(H,18,21)(H,23,24);/q;+1/p-1
InChIKeyQZTKOJOLFPEMCL-UHFFFAOYSA-M
MW411.30 g/mol
LogP-2.98
Rot. Bonds8

About sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate

sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate (PubChem CID 17388694) has the molecular formula C17H14N3NaO8 and a molecular weight of 411.30 g/mol. Its IUPAC name is sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
PubChem CID17388694
Molecular FormulaC17H14N3NaO8
Molecular Weight411.30 g/mol
Exact Mass411.07
IUPAC Namesodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)[O-])C(O)c1cccc([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C17H15N3O8.Na/c21-14(8-10-4-6-12(7-5-10)19(25)26)18-15(17(23)24)16(22)11-2-1-3-13(9-11)20(27)28;/h1-7,9,15-16,22H,8H2,(H,18,21)(H,23,24);/q;+1/p-1
InChIKeyQZTKOJOLFPEMCL-UHFFFAOYSA-M
XLogP-2.98
TPSA175.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 5-2.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
The IUPAC name of sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate (CID 17388694) is sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate.
What is the SMILES notation for sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
The canonical SMILES for sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate is O=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)[O-])C(O)c1cccc([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
The InChIKey is QZTKOJOLFPEMCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O8.Na/c21-14(8-10-4-6-12(7-5-10)19(25)26)18-15(17(23)24)16(22)11-2-1-3-13(9-11)20(27)28;/h1-7,9,15-16,22H,8H2,(H,18,21)(H,23,24);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate?
sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate has a molecular weight of 411.30 g/mol, XLogP of -2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate is sourced from PubChem (CID 17388694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).