2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid

C11H15NO3S — CID 104501169

IUPAC2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
SMILESCC(CO)CSc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C11H15NO3S/c1-7(5-13)6-16-8-2-3-9(11(14)15)10(12)4-8/h2-4,7,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyPPHZJXGWXNQQOX-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.69
Rot. Bonds5

About 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid

2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid (PubChem CID 104501169) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
PubChem CID104501169
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
SMILESCC(CO)CSc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C11H15NO3S/c1-7(5-13)6-16-8-2-3-9(11(14)15)10(12)4-8/h2-4,7,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyPPHZJXGWXNQQOX-UHFFFAOYSA-N
XLogP1.69
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 66103746
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116687408
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid
CID 81309040
5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid
CID 115491251
2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
CID 62944925
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
2-amino-4-(1-iodoethyl)benzoic acid
CID 174433764
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzamide
CID 66105071
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
2-amino-4-(4-iodophenyl)sulfanylbenzoic acid
CID 91877851
2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid
CID 172783292

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid (CID 104501169) is 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid is CC(CO)CSc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid?
The InChIKey is PPHZJXGWXNQQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(5-13)6-16-8-2-3-9(11(14)15)10(12)4-8/h2-4,7,13H,5-6,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid?
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid is sourced from PubChem (CID 104501169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).