3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid

C17H17N3O6 — CID 67824851

IUPAC3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C17H17N3O6/c1-26-13-5-2-11(3-6-13)19-15-7-4-12(20(24)25)10-14(15)17(23)18-9-8-16(21)22/h2-7,10,19H,8-9H2,1H3,(H,18,23)(H,21,22)
InChIKeyBJGXFSQAZAGHHC-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.55
Rot. Bonds8

About 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid

3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid (PubChem CID 67824851) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid
PubChem CID67824851
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C17H17N3O6/c1-26-13-5-2-11(3-6-13)19-15-7-4-12(20(24)25)10-14(15)17(23)18-9-8-16(21)22/h2-7,10,19H,8-9H2,1H3,(H,18,23)(H,21,22)
InChIKeyBJGXFSQAZAGHHC-UHFFFAOYSA-N
XLogP2.55
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate
CID 54235461
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
2-ethoxy-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 141452154
2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119434119
5-methoxy-2-(2-methyl-5-nitroanilino)benzoic acid
CID 18505064
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
2-(dimethylamino)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-nitrobenzamide
CID 55878556
N'-[2-(4-methoxyanilino)acetyl]-2-(methylamino)-5-nitrobenzohydrazide
CID 55463130
2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline
CID 4210037

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid (CID 67824851) is 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid is COc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid?
The InChIKey is BJGXFSQAZAGHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-26-13-5-2-11(3-6-13)19-15-7-4-12(20(24)25)10-14(15)17(23)18-9-8-16(21)22/h2-7,10,19H,8-9H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid?
3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid has a molecular weight of 359.34 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid is sourced from PubChem (CID 67824851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).