2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid

C15H21NO3 — CID 65220216

IUPAC2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCc1cccc(C(=O)NCC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C15H21NO3/c1-9(2)13(15(18)19)8-16-14(17)12-7-5-6-10(3)11(12)4/h5-7,9,13H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyWUYFZNSQVYTXND-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.39
Rot. Bonds5

About 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid

2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65220216) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65220216
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCc1cccc(C(=O)NCC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C15H21NO3/c1-9(2)13(15(18)19)8-16-14(17)12-7-5-6-10(3)11(12)4/h5-7,9,13H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyWUYFZNSQVYTXND-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107095969
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65219903
N-(4-amino-2-methylbutyl)-2,3-dimethylbenzamide
CID 66092297
3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172550
2,3-dimethyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62663644
2-[[[2-(difluoromethoxy)benzoyl]amino]methyl]-3-methylbutanoic acid
CID 65220322
N-[2-(4-aminophenyl)-2-hydroxyethyl]-2,3-dimethylbenzamide
CID 43461464
2,3-dimethylbenzohydrazide
CID 16790549
2,3-dimethyl-N-(2-phenylethyl)benzamide
CID 7732731
3-amino-2-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 83142819
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 102801287

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid (CID 65220216) is 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid is Cc1cccc(C(=O)NCC(C(=O)O)C(C)C)c1C.
What is the InChIKey of 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is WUYFZNSQVYTXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9(2)13(15(18)19)8-16-14(17)12-7-5-6-10(3)11(12)4/h5-7,9,13H,8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid?
2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).