2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid

C18H18N2O6 — CID 174174199

IUPAC2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-26-16-8-4-14(5-9-16)11-19(12-18(22)23)17(21)10-13-2-6-15(7-3-13)20(24)25/h2-9H,10-12H2,1H3,(H,22,23)
InChIKeyPMWSREHJNVFNEK-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.26
Rot. Bonds8

About 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid

2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid (PubChem CID 174174199) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
PubChem CID174174199
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-26-16-8-4-14(5-9-16)11-19(12-18(22)23)17(21)10-13-2-6-15(7-3-13)20(24)25/h2-9H,10-12H2,1H3,(H,22,23)
InChIKeyPMWSREHJNVFNEK-UHFFFAOYSA-N
XLogP2.26
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.26
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 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 107433905
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
2-[[2-(4-methoxyphenyl)acetyl]-(2-methylpropyl)amino]acetic acid
CID 62032808
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 70347362
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55593643
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
2-[(4-methoxyphenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid
CID 110165717
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
N-ethyl-N-(2-methylprop-2-enyl)-2-(4-nitrophenyl)acetamide
CID 134013284
2-[(3,5-dimethoxyphenyl)methyl-[2-(3-methoxyphenyl)acetyl]amino]acetic acid
CID 119197685
2-[benzyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]acetic acid
CID 119196911

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid (CID 174174199) is 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid is COc1ccc(CN(CC(=O)O)C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid?
The InChIKey is PMWSREHJNVFNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-26-16-8-4-14(5-9-16)11-19(12-18(22)23)17(21)10-13-2-6-15(7-3-13)20(24)25/h2-9H,10-12H2,1H3,(H,22,23).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid?
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid has a molecular weight of 358.35 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid is sourced from PubChem (CID 174174199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).