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

C18H19NO3 — CID 82321596

IUPAC2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid
SMILESCc1cccc(C(=O)N(CC(C)C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H19NO3/c1-13-7-6-8-15(11-13)17(20)19(12-14(2)18(21)22)16-9-4-3-5-10-16/h3-11,14H,12H2,1-2H3,(H,21,22)
InChIKeyDLTWDSADHQJEPL-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.36
Rot. Bonds5

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

2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid (PubChem CID 82321596) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid
PubChem CID82321596
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid
SMILESCc1cccc(C(=O)N(CC(C)C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H19NO3/c1-13-7-6-8-15(11-13)17(20)19(12-14(2)18(21)22)16-9-4-3-5-10-16/h3-11,14H,12H2,1-2H3,(H,21,22)
InChIKeyDLTWDSADHQJEPL-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-(N-(3-methylbenzoyl)anilino)acetic acid
CID 28765017
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
3-methyl-N-phenyl-N-prop-2-enylbenzamide
CID 78794859
2-methyl-3-(N-(2-methylbenzoyl)anilino)propanoic acid
CID 82321588
3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 82324689
3-(N-(2-methoxyacetyl)-3-methylanilino)-2-methylpropanoic acid
CID 82321836
N-(2-hydroxyethyl)-N-(3-methylphenyl)benzamide
CID 91297666
N,3-dimethyl-N-propan-2-ylbenzamide
CID 91322011
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319662
N-ethyl-3,5-dimethyl-N-phenylbenzamide
CID 134028664
N-(2-chloropropyl)-N,3-dimethylbenzamide
CID 63393760

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid?
The IUPAC name of 2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid (CID 82321596) is 2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid?
The canonical SMILES for 2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid is Cc1cccc(C(=O)N(CC(C)C(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid?
The InChIKey is DLTWDSADHQJEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-7-6-8-15(11-13)17(20)19(12-14(2)18(21)22)16-9-4-3-5-10-16/h3-11,14H,12H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid?
2-methyl-3-(N-(3-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-(3-methylbenzoyl)anilino)propanoic acid is sourced from PubChem (CID 82321596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).