2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid

C20H23N3O5 — CID 122120328

IUPAC2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)C(c2ccccc2)N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-13-9-10-16(17(11-13)23(27)28)21-19(24)18(15-7-5-4-6-8-15)22(3)12-14(2)20(25)26/h4-11,14,18H,12H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyWPZIKNBXOVTVIR-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.24
Rot. Bonds8

About 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid

2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid (PubChem CID 122120328) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid
PubChem CID122120328
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)C(c2ccccc2)N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-13-9-10-16(17(11-13)23(27)28)21-19(24)18(15-7-5-4-6-8-15)22(3)12-14(2)20(25)26/h4-11,14,18H,12H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyWPZIKNBXOVTVIR-UHFFFAOYSA-N
XLogP3.24
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.24
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'}

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Related Compounds

(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 8766844
[2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium
CID 8712168
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
(2R)-N-(4-methyl-2-nitrophenyl)-2-[[(2S)-pentan-2-yl]amino]-2-phenylacetamide
CID 8894248
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
3-(ethylamino)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 62853982
(2S)-2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 9345172
2-methyl-3-[methyl-[3-(4-methyl-2-nitroanilino)propylcarbamoyl]amino]propanoic acid
CID 122003243
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602746
N-(4-methyl-2-nitrophenyl)-2-phenoxybutanamide
CID 2932932
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
2-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858600

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid (CID 122120328) is 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid is Cc1ccc(NC(=O)C(c2ccccc2)N(C)CC(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid?
The InChIKey is WPZIKNBXOVTVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13-9-10-16(17(11-13)23(27)28)21-19(24)18(15-7-5-4-6-8-15)22(3)12-14(2)20(25)26/h4-11,14,18H,12H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid is sourced from PubChem (CID 122120328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).