2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid

C17H16N2O6 — CID 50901821

IUPAC2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
SMILESCOc1ccc(C(=O)N(C)C(C(=O)O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O6/c1-18(16(20)11-6-8-14(25-2)9-7-11)15(17(21)22)12-4-3-5-13(10-12)19(23)24/h3-10,15H,1-2H3,(H,21,22)
InChIKeyWAWSYPYTKISJOM-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.50
Rot. Bonds6

About 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid

2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid (PubChem CID 50901821) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
PubChem CID50901821
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
SMILESCOc1ccc(C(=O)N(C)C(C(=O)O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O6/c1-18(16(20)11-6-8-14(25-2)9-7-11)15(17(21)22)12-4-3-5-13(10-12)19(23)24/h3-10,15H,1-2H3,(H,21,22)
InChIKeyWAWSYPYTKISJOM-UHFFFAOYSA-N
XLogP2.50
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.50
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'}

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Related Compounds

2-[(4-methoxybenzoyl)-methylamino]-2-phenylacetic acid
CID 14644560
N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide
CID 166938873
2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
CID 84747838
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid
CID 110823437
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
6-methoxy-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-1H-indole-2-carboxamide
CID 33115374
2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid
CID 88524829
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid?
The IUPAC name of 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid (CID 50901821) is 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid?
The canonical SMILES for 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid is COc1ccc(C(=O)N(C)C(C(=O)O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid?
The InChIKey is WAWSYPYTKISJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-18(16(20)11-6-8-14(25-2)9-7-11)15(17(21)22)12-4-3-5-13(10-12)19(23)24/h3-10,15H,1-2H3,(H,21,22).
What are the key properties of 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid?
2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid has a molecular weight of 344.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid is sourced from PubChem (CID 50901821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).