2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C19H20N2O6 — CID 119243335

IUPAC2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-12-4-3-5-13(8-12)9-15(19(23)24)11-20-18(22)14-6-7-17(27-2)16(10-14)21(25)26/h3-8,10,15H,9,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyQTUUXANUZZZWMI-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.59
Rot. Bonds8

About 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243335) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243335
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-12-4-3-5-13(8-12)9-15(19(23)24)11-20-18(22)14-6-7-17(27-2)16(10-14)21(25)26/h3-8,10,15H,9,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyQTUUXANUZZZWMI-UHFFFAOYSA-N
XLogP2.59
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic 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-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242856
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242795
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 119233654
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243335) is 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is COc1ccc(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is QTUUXANUZZZWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12-4-3-5-13(8-12)9-15(19(23)24)11-20-18(22)14-6-7-17(27-2)16(10-14)21(25)26/h3-8,10,15H,9,11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 372.38 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).