2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid

C16H23NO3 — CID 103925730

IUPAC2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
SMILESCc1cccc(C)c1C(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(2)8-13(16(19)20)9-17-15(18)14-11(3)6-5-7-12(14)4/h5-7,10,13H,8-9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyOJOUDSRWVQOKES-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.78
Rot. Bonds6

About 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid

2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 103925730) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
PubChem CID103925730
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
SMILESCc1cccc(C)c1C(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(2)8-13(16(19)20)9-17-15(18)14-11(3)6-5-7-12(14)4/h5-7,10,13H,8-9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyOJOUDSRWVQOKES-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-fluoro-2-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 122108013
2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 167860287
2-amino-N-(2-hydroxy-4-methylpentyl)-6-methylbenzamide
CID 107150571
4-methyl-2-[[(1-methyl-6-oxopyridine-2-carbonyl)amino]methyl]pentanoic acid
CID 120528619
4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid
CID 119252905
4-methyl-2-[[[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]pentanoic acid
CID 120528496
N-(2-ethylbutyl)-2,6-dimethylbenzamide
CID 103714285
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785
2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 81110372
N-(3-amino-2-hydroxy-3-oxopropyl)-2,6-dimethylbenzamide
CID 114152583
4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
CID 119253595
4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122127944

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid (CID 103925730) is 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid is Cc1cccc(C)c1C(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is OJOUDSRWVQOKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)8-13(16(19)20)9-17-15(18)14-11(3)6-5-7-12(14)4/h5-7,10,13H,8-9H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid?
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 103925730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).