3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid

C15H19N3O7 — CID 122065020

IUPAC3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
SMILESCOC(=O)CNC(=O)c1ccc(N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O7/c1-9(15(21)22)8-17(2)11-5-4-10(6-12(11)18(23)24)14(20)16-7-13(19)25-3/h4-6,9H,7-8H2,1-3H3,(H,16,20)(H,21,22)
InChIKeyZXOLKVHUPUYOOA-UHFFFAOYSA-N
MW353.33 g/mol
LogP0.65
Rot. Bonds8

About 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid

3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid (PubChem CID 122065020) has the molecular formula C15H19N3O7 and a molecular weight of 353.33 g/mol. Its IUPAC name is 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
PubChem CID122065020
Molecular FormulaC15H19N3O7
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
SMILESCOC(=O)CNC(=O)c1ccc(N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O7/c1-9(15(21)22)8-17(2)11-5-4-10(6-12(11)18(23)24)14(20)16-7-13(19)25-3/h4-6,9H,7-8H2,1-3H3,(H,16,20)(H,21,22)
InChIKeyZXOLKVHUPUYOOA-UHFFFAOYSA-N
XLogP0.65
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate
CID 87015466
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid
CID 120964597
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid (CID 122065020) is 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid is COC(=O)CNC(=O)c1ccc(N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid?
The InChIKey is ZXOLKVHUPUYOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7/c1-9(15(21)22)8-17(2)11-5-4-10(6-12(11)18(23)24)14(20)16-7-13(19)25-3/h4-6,9H,7-8H2,1-3H3,(H,16,20)(H,21,22).
What are the key properties of 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid?
3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid has a molecular weight of 353.33 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 122065020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).