5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid

C14H20N2O3 — CID 79810891

IUPAC5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
SMILESCCC(C)(N)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-5-14(4,15)13(19)16-10-6-8(2)9(3)11(7-10)12(17)18/h6-7H,5,15H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyGPUMRXLFYZVAJA-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.07
Rot. Bonds4

About 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid

5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid (PubChem CID 79810891) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
PubChem CID79810891
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
SMILESCCC(C)(N)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-5-14(4,15)13(19)16-10-6-8(2)9(3)11(7-10)12(17)18/h6-7H,5,15H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyGPUMRXLFYZVAJA-UHFFFAOYSA-N
XLogP2.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-amino-2-methylpentanoyl)amino]-2,3-dimethylbenzoic acid
CID 63020011
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 64676851
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
CID 107569648
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
2-amino-N-(3-fluoro-4-methylphenyl)-2-methylbutanamide
CID 79797233
5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
CID 63020000
2-amino-N-(3-bromo-4-methylphenyl)-2-methylbutanamide
CID 79810570
2-amino-2-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 79789969
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 104829296
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid (CID 79810891) is 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid is CCC(C)(N)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid?
The InChIKey is GPUMRXLFYZVAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-5-14(4,15)13(19)16-10-6-8(2)9(3)11(7-10)12(17)18/h6-7H,5,15H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid?
5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 79810891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).