2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid

C18H19NO3 — CID 82321588

IUPAC2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid
SMILESCc1ccccc1C(=O)N(CC(C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-13-8-6-7-11-16(13)17(20)19(12-14(2)18(21)22)15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,21,22)
InChIKeyNMQCQOXUVUTOJX-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.36
Rot. Bonds5

About 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid

2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid (PubChem CID 82321588) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid
PubChem CID82321588
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid
SMILESCc1ccccc1C(=O)N(CC(C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-13-8-6-7-11-16(13)17(20)19(12-14(2)18(21)22)15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,21,22)
InChIKeyNMQCQOXUVUTOJX-UHFFFAOYSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid
CID 82321596
N-(cyanomethyl)-2-methyl-N-phenylbenzamide
CID 82131459
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
N,2-dimethyl-N-phenylbenzamide
CID 5222383
3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid
CID 82321121
2-methyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]propanoic acid
CID 122120299
4-[2-(dimethylamino)ethyl-phenylcarbamoyl]-3-methylbenzoic acid
CID 154868381
2-[2-carboxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324587
2-methyl-3-[methyl-[2-[(2-methylphenyl)methoxy]benzoyl]amino]propanoic acid
CID 122111976
N-butyl-4-hydroxy-2-methyl-N-phenylbenzamide
CID 103865726
N-(2-cyanoethyl)-2-hydroxy-3-methyl-N-phenylbenzamide
CID 24708338

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid?
The IUPAC name of 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid (CID 82321588) is 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid?
The canonical SMILES for 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid is Cc1ccccc1C(=O)N(CC(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid?
The InChIKey is NMQCQOXUVUTOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-8-6-7-11-16(13)17(20)19(12-14(2)18(21)22)15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid?
2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid is sourced from PubChem (CID 82321588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).