2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid

C13H17NO4S — CID 61406288

IUPAC2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid
SMILESCC(C)(C)SCC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(2,3)19-7-11(16)14-10-5-4-8(15)6-9(10)12(17)18/h4-6,15H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyYPLHWGNNQIYNKH-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.56
Rot. Bonds4

About 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid

2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid (PubChem CID 61406288) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid
PubChem CID61406288
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid
SMILESCC(C)(C)SCC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(2,3)19-7-11(16)14-10-5-4-8(15)6-9(10)12(17)18/h4-6,15H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyYPLHWGNNQIYNKH-UHFFFAOYSA-N
XLogP2.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-[[2-(methylamino)acetyl]amino]benzoic acid
CID 61405958
5-hydroxy-2-[(2-methoxyacetyl)amino]benzoic acid
CID 61405856
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 115295599
5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 61405950
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990
5-hydroxy-2-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 79282540
5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 60645677
2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62536483
2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 78781855
5-hydroxy-2-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
CID 79280371

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid (CID 61406288) is 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid is CC(C)(C)SCC(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid?
The InChIKey is YPLHWGNNQIYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2,3)19-7-11(16)14-10-5-4-8(15)6-9(10)12(17)18/h4-6,15H,7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid?
2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 61406288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).