5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid

C13H17NO4 — CID 170132447

IUPAC5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)NCC(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-13(2,3)14-7-11(16)8-4-5-10(15)9(6-8)12(17)18/h4-6,14-15H,7H2,1-3H3,(H,17,18)
InChIKeyPRUKWVYNJQLSPG-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.66
Rot. Bonds4

About 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid

5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid (PubChem CID 170132447) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid
PubChem CID170132447
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)NCC(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-13(2,3)14-7-11(16)8-4-5-10(15)9(6-8)12(17)18/h4-6,14-15H,7H2,1-3H3,(H,17,18)
InChIKeyPRUKWVYNJQLSPG-UHFFFAOYSA-N
XLogP1.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone
CID 20542451
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
2-(tert-butylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101251
2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone;hydrochloride
CID 71316269
1-(4-bromophenyl)-2-(tert-butylamino)ethanone
CID 67353037
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
2-(tert-butylamino)-1-(3,5-dimethylphenyl)ethanone
CID 116588763
2-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 116588961
[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
CID 20535369
3-carbonochloridoyl-4-hydroxybenzoic acid
CID 21396972
2,5-dihydroxybenzoic acid;methanol
CID 174970806
2-hydroxy-5-[2-(4-hydroxyphenoxy)carbonyloxyacetyl]benzoic acid
CID 137390788

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid (CID 170132447) is 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid is CC(C)(C)NCC(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid?
The InChIKey is PRUKWVYNJQLSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)14-7-11(16)8-4-5-10(15)9(6-8)12(17)18/h4-6,14-15H,7H2,1-3H3,(H,17,18).
What are the key properties of 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid?
5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 170132447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).