2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid

C16H23NO3 — CID 63834812

IUPAC2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
SMILESCc1c(NC(=O)CC(C)C(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(16(3,4)5)9-14(18)17-13-8-6-7-12(11(13)2)15(19)20/h6-8,10H,9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyFVGCPTUJKZGVCR-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.70
Rot. Bonds4

About 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid

2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid (PubChem CID 63834812) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
PubChem CID63834812
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
SMILESCc1c(NC(=O)CC(C)C(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(16(3,4)5)9-14(18)17-13-8-6-7-12(11(13)2)15(19)20/h6-8,10H,9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyFVGCPTUJKZGVCR-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
N-(2-acetylphenyl)-3,4,4-trimethylpentanamide
CID 63823020
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoic acid
CID 112602120
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide
CID 107805667
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
The IUPAC name of 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid (CID 63834812) is 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
The canonical SMILES for 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid is Cc1c(NC(=O)CC(C)C(C)(C)C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
The InChIKey is FVGCPTUJKZGVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(16(3,4)5)9-14(18)17-13-8-6-7-12(11(13)2)15(19)20/h6-8,10H,9H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid is sourced from PubChem (CID 63834812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).