3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid

C17H16N2O6 — CID 3647975

IUPAC3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid
SMILESO=C(Cc1ccccc1)NC(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c20-14(10-11-4-2-1-3-5-11)18-15(17(22)23)16(21)12-6-8-13(9-7-12)19(24)25/h1-9,15-16,21H,10H2,(H,18,20)(H,22,23)
InChIKeyIFHGSFZYSMEXQO-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.44
Rot. Bonds7

About 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid

3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 3647975) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid
PubChem CID3647975
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid
SMILESO=C(Cc1ccccc1)NC(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c20-14(10-11-4-2-1-3-5-11)18-15(17(22)23)16(21)12-6-8-13(9-7-12)19(24)25/h1-9,15-16,21H,10H2,(H,18,20)(H,22,23)
InChIKeyIFHGSFZYSMEXQO-UHFFFAOYSA-N
XLogP1.44
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid (CID 3647975) is 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid is O=C(Cc1ccccc1)NC(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is IFHGSFZYSMEXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-14(10-11-4-2-1-3-5-11)18-15(17(22)23)16(21)12-6-8-13(9-7-12)19(24)25/h1-9,15-16,21H,10H2,(H,18,20)(H,22,23).
What are the key properties of 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid?
3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 344.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 3647975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).