3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid

C13H16N2O5 — CID 122107803

IUPAC3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16N2O5/c1-8-6-9(2)11(15(19)20)7-10(8)13(18)14(3)5-4-12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyRAAYJAJKSTUMFT-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.76
Rot. Bonds5

About 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid

3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 122107803) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID122107803
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16N2O5/c1-8-6-9(2)11(15(19)20)7-10(8)13(18)14(3)5-4-12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyRAAYJAJKSTUMFT-UHFFFAOYSA-N
XLogP1.76
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 103296970
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid
CID 122058481
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 122108829

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid (CID 122107803) is 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid is Cc1cc(C)c([N+](=O)[O-])cc1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is RAAYJAJKSTUMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-6-9(2)11(15(19)20)7-10(8)13(18)14(3)5-4-12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid?
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 122107803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).