2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid

C14H19NO3 — CID 63020676

IUPAC2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
SMILESCCC(C)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-5-8(2)13(16)15-11-6-9(3)10(4)12(7-11)14(17)18/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyQPFZPWMHALZZBO-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.99
Rot. Bonds4

About 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid

2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid (PubChem CID 63020676) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
PubChem CID63020676
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
SMILESCCC(C)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-5-8(2)13(16)15-11-6-9(3)10(4)12(7-11)14(17)18/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyQPFZPWMHALZZBO-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
CID 107569648
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63023671
5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 79810891
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 104829296
5-[1-(dimethylamino)propan-2-ylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 82939834
(2R)-N-(4-amino-3-methylphenyl)-2-methylbutanamide
CID 40788859
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
CID 76982183
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 64676851

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid?
The IUPAC name of 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid (CID 63020676) is 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid is CCC(C)C(=O)Nc1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid?
The InChIKey is QPFZPWMHALZZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-8(2)13(16)15-11-6-9(3)10(4)12(7-11)14(17)18/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid?
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid is sourced from PubChem (CID 63020676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).