4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid

C16H23NO3 — CID 59808561

IUPAC4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid
SMILESCC(C)CC(=O)Nc1cc(C(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(2)8-14(18)17-13-9-11(16(3,4)5)6-7-12(13)15(19)20/h6-7,9-10H,8H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyYZRJRBPYQHMCCO-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.67
Rot. Bonds4

About 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid

4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid (PubChem CID 59808561) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid
PubChem CID59808561
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid
SMILESCC(C)CC(=O)Nc1cc(C(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-10(2)8-14(18)17-13-9-11(16(3,4)5)6-7-12(13)15(19)20/h6-7,9-10H,8H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyYZRJRBPYQHMCCO-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
5-ethyl-2-(3-methylbutanoylamino)benzoic acid
CID 110465723
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
4-amino-2-(3-methylpentanoylamino)benzoic acid
CID 114873524
acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one
CID 162183639
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
4-tert-butyl-2-(3-tert-butylanilino)benzoic acid
CID 139034527
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
N-[6-(4-tert-butylanilino)pyridazin-3-yl]-3-methylbutanamide
CID 113047111
2-acetamido-5-tert-butylbenzoic acid
CID 42560637
N-(5-tert-butyl-2-methoxyphenyl)-3,3-diphenylpropanamide
CID 2457700

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid?
The IUPAC name of 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid (CID 59808561) is 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid.
What is the SMILES notation for 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid?
The canonical SMILES for 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid is CC(C)CC(=O)Nc1cc(C(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid?
The InChIKey is YZRJRBPYQHMCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)8-14(18)17-13-9-11(16(3,4)5)6-7-12(13)15(19)20/h6-7,9-10H,8H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid?
4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid is sourced from PubChem (CID 59808561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).