5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid

C16H24N2O3 — CID 63833561

IUPAC5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid
SMILESCC(CC(=O)N(C)c1ccc(N)cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-10(16(2,3)4)8-14(19)18(5)13-7-6-11(17)9-12(13)15(20)21/h6-7,9-10H,8,17H2,1-5H3,(H,20,21)
InChIKeyXDWLJLARAXXNBY-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.00
Rot. Bonds4

About 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid

5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid (PubChem CID 63833561) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid
PubChem CID63833561
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid
SMILESCC(CC(=O)N(C)c1ccc(N)cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-10(16(2,3)4)8-14(19)18(5)13-7-6-11(17)9-12(13)15(20)21/h6-7,9-10H,8,17H2,1-5H3,(H,20,21)
InChIKeyXDWLJLARAXXNBY-UHFFFAOYSA-N
XLogP3.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[methyl(octanoyl)amino]benzoic acid
CID 63116658
N-(2-amino-5-chlorophenyl)-N,3,4,4-tetramethylpentanamide
CID 107465550
5-amino-2-[methyl-(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63116613
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
5-amino-2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 63116559
5-amino-2-[[3-(dimethylamino)-3-oxopropyl]-methylamino]benzoic acid
CID 63116577
N-(4-aminophenyl)-3,4,4-trimethyl-N-propylpentanamide
CID 63832151
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
N-(4-aminophenyl)-N-ethyl-3,4,4-trimethylpentanamide
CID 63834801
5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 63116508
5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid
CID 79973489

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid (CID 63833561) is 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid is CC(CC(=O)N(C)c1ccc(N)cc1C(=O)O)C(C)(C)C.
What is the InChIKey of 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid?
The InChIKey is XDWLJLARAXXNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(16(2,3)4)8-14(19)18(5)13-7-6-11(17)9-12(13)15(20)21/h6-7,9-10H,8,17H2,1-5H3,(H,20,21).
What are the key properties of 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid?
5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[methyl(3,4,4-trimethylpentanoyl)amino]benzoic acid is sourced from PubChem (CID 63833561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).