(3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate

C17H16N2O5 — CID 891469

IUPAC(3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate
SMILESO=C(Cc1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c20-16(10-13-5-2-1-3-6-13)18-11-17(21)24-12-14-7-4-8-15(9-14)19(22)23/h1-9H,10-12H2,(H,18,20)
InChIKeyTXUXYDLFRZWPKR-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.00
Rot. Bonds7

About (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate

(3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate (PubChem CID 891469) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate
PubChem CID891469
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate
SMILESO=C(Cc1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c20-16(10-13-5-2-1-3-6-13)18-11-17(21)24-12-14-7-4-8-15(9-14)19(22)23/h1-9H,10-12H2,(H,18,20)
InChIKeyTXUXYDLFRZWPKR-UHFFFAOYSA-N
XLogP2.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
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'}

Analyze (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate (CID 891469) is (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate is O=C(Cc1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate?
The InChIKey is TXUXYDLFRZWPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-16(10-13-5-2-1-3-6-13)18-11-17(21)24-12-14-7-4-8-15(9-14)19(22)23/h1-9H,10-12H2,(H,18,20).
What are the key properties of (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate?
(3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate has a molecular weight of 328.32 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-[(2-phenylacetyl)amino]acetate is sourced from PubChem (CID 891469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).