4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid

C15H20N2O4 — CID 104698191

IUPAC4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid
SMILESCC(=O)NC(C(=O)N(C)c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C15H20N2O4/c1-9(2)13(16-10(3)18)14(19)17(4)12-7-5-11(6-8-12)15(20)21/h5-9,13H,1-4H3,(H,16,18)(H,20,21)
InChIKeyHYNUSXAAWXJBPO-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.51
Rot. Bonds5

About 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid

4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid (PubChem CID 104698191) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid
PubChem CID104698191
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid
SMILESCC(=O)NC(C(=O)N(C)c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C15H20N2O4/c1-9(2)13(16-10(3)18)14(19)17(4)12-7-5-11(6-8-12)15(20)21/h5-9,13H,1-4H3,(H,16,18)(H,20,21)
InChIKeyHYNUSXAAWXJBPO-UHFFFAOYSA-N
XLogP1.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid
CID 104697933
2-acetamido-N-(4-tert-butylphenyl)-N-methylpropanamide
CID 86821523
4-[2-cyclopropylpropanoyl(methyl)amino]benzoic acid
CID 104698132
4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
CID 104698691
2-acetamido-N-(2,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 47313257
4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid
CID 113442786
N-[3-methyl-1-(4-methylphenyl)-1-oxobutan-2-yl]acetamide
CID 85397560
4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid
CID 104698233
2-acetamido-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 18114298
4-[2-ethylhexanoyl(methyl)amino]benzoic acid
CID 104698018
4-[methyl-[2-(methylamino)acetyl]amino]benzoic acid
CID 18618377
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid?
The IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid (CID 104698191) is 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid is CC(=O)NC(C(=O)N(C)c1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid?
The InChIKey is HYNUSXAAWXJBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(2)13(16-10(3)18)14(19)17(4)12-7-5-11(6-8-12)15(20)21/h5-9,13H,1-4H3,(H,16,18)(H,20,21).
What are the key properties of 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid?
4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid is sourced from PubChem (CID 104698191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).