3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid

C19H20N2O7 — CID 119250353

IUPAC3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C19H20N2O7/c1-19(2,18(23)24)11-20-17(22)15-10-12(21(25)26)4-9-16(15)28-14-7-5-13(27-3)6-8-14/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyVJZNZRGDFPMDRH-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.24
Rot. Bonds8

About 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119250353) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119250353
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C19H20N2O7/c1-19(2,18(23)24)11-20-17(22)15-10-12(21(25)26)4-9-16(15)28-14-7-5-13(27-3)6-8-14/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyVJZNZRGDFPMDRH-UHFFFAOYSA-N
XLogP3.24
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

2-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119434119
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
3-[(2,5-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368930
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249801
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
N-[(2R)-2-(ethylamino)propyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 120650717
2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 25150695
N-[2-(aminomethyl)cyclopentyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 119605134
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide
CID 104857202
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
ethyl 2-[3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]phenoxy]acetate
CID 32569142
4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide
CID 46429266

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid (CID 119250353) is 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid is COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is VJZNZRGDFPMDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-19(2,18(23)24)11-20-17(22)15-10-12(21(25)26)4-9-16(15)28-14-7-5-13(27-3)6-8-14/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 388.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).