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

C16H23NO3 — CID 63834626

IUPAC4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-10-6-7-12(15(19)20)9-13(10)17-14(18)8-11(2)16(3,4)5/h6-7,9,11H,8H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyZPYJEAHVJYFNRX-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.70
Rot. Bonds4

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

4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid (PubChem CID 63834626) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
PubChem CID63834626
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-10-6-7-12(15(19)20)9-13(10)17-14(18)8-11(2)16(3,4)5/h6-7,9,11H,8H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyZPYJEAHVJYFNRX-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

4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
N-[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]-3,4,4-trimethylpentanamide
CID 86938339
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
CID 63832250
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686899
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
3-methyl-N-(2-methylpropyl)-4-(3,4,4-trimethylpentanoylamino)benzamide
CID 86901347
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
CID 119219462

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid (CID 63834626) is 4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CC(C)C(C)(C)C.
What is the InChIKey of 4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
The InChIKey is ZPYJEAHVJYFNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-6-7-12(15(19)20)9-13(10)17-14(18)8-11(2)16(3,4)5/h6-7,9,11H,8H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid?
4-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 4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid is sourced from PubChem (CID 63834626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).