2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid

C14H21NO4S — CID 106162362

IUPAC2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
SMILESCSC(CO)C(C)NCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-10(13(9-16)20-2)15-7-8-19-12-6-4-3-5-11(12)14(17)18/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyGDUGCCGDONKWQE-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.47
Rot. Bonds9

About 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid

2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid (PubChem CID 106162362) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
PubChem CID106162362
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
SMILESCSC(CO)C(C)NCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-10(13(9-16)20-2)15-7-8-19-12-6-4-3-5-11(12)14(17)18/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyGDUGCCGDONKWQE-UHFFFAOYSA-N
XLogP1.47
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 103265786
2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid
CID 103258943
2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid
CID 103257832
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid
CID 103257504
2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid
CID 103249717
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798898
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 104552539
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide
CID 103798851

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid (CID 106162362) is 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid is CSC(CO)C(C)NCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid?
The InChIKey is GDUGCCGDONKWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(13(9-16)20-2)15-7-8-19-12-6-4-3-5-11(12)14(17)18/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid?
2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid has a molecular weight of 299.39 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 106162362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).