2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid

C13H17NO3 — CID 115164126

IUPAC2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid
SMILESCc1cc(C)c(NC(=O)C(C)C(=O)O)cc1C
InChIInChI=1S/C13H17NO3/c1-7-5-9(3)11(6-8(7)2)14-12(15)10(4)13(16)17/h5-6,10H,1-4H3,(H,14,15)(H,16,17)
InChIKeyPGQRBWRESPUSDN-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.27
Rot. Bonds3

About 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid

2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid (PubChem CID 115164126) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid
PubChem CID115164126
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid
SMILESCc1cc(C)c(NC(=O)C(C)C(=O)O)cc1C
InChIInChI=1S/C13H17NO3/c1-7-5-9(3)11(6-8(7)2)14-12(15)10(4)13(16)17/h5-6,10H,1-4H3,(H,14,15)(H,16,17)
InChIKeyPGQRBWRESPUSDN-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-(2,4,5-trimethylphenyl)propanamide
CID 115140395
N-[2,5-dimethyl-4-[(2-methyl-3-oxobutanoyl)amino]phenyl]-2-methyl-3-oxobutanamide
CID 21044969
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
3-methyl-2-(methylaminomethyl)-N-(2,4,5-trimethylphenyl)butanamide
CID 115187639
N-(2,4,5-trimethylphenyl)carbamoyl fluoride
CID 88834231
N-(4-hydroxy-2,5-dimethylphenyl)-2-phenylpropanamide
CID 106834835
2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid
CID 115179087
3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 122066019
1-hydroxy-1-propan-2-yl-3-(2,4,5-trimethylphenyl)urea
CID 19967375
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
3-(4-fluoro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898275
3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114897853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid (CID 115164126) is 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid is Cc1cc(C)c(NC(=O)C(C)C(=O)O)cc1C.
What is the InChIKey of 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid?
The InChIKey is PGQRBWRESPUSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7-5-9(3)11(6-8(7)2)14-12(15)10(4)13(16)17/h5-6,10H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid?
2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid is sourced from PubChem (CID 115164126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).