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

C13H19NO3S — CID 114152085

IUPAC4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
SMILESCSC(CO)C(C)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C13H19NO3S/c1-8-6-10(4-5-11(8)13(16)17)14-9(2)12(7-15)18-3/h4-6,9,12,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyLPCYWRYVTRAZBW-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.22
Rot. Bonds6

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

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid (PubChem CID 114152085) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
PubChem CID114152085
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
SMILESCSC(CO)C(C)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C13H19NO3S/c1-8-6-10(4-5-11(8)13(16)17)14-9(2)12(7-15)18-3/h4-6,9,12,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyLPCYWRYVTRAZBW-UHFFFAOYSA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
CID 106161963
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932
1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone
CID 124725743
2-methyl-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 81281867
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106162770
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106155702
3-fluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 106161995
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 106156096

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid (CID 114152085) is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid is CSC(CO)C(C)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid?
The InChIKey is LPCYWRYVTRAZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8-6-10(4-5-11(8)13(16)17)14-9(2)12(7-15)18-3/h4-6,9,12,14-15H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid?
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 114152085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).