2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid

C13H17NO4S — CID 106244371

IUPAC2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
SMILESCSCC(C)(O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(18,8-19-2)7-14-11(15)9-5-3-4-6-10(9)12(16)17/h3-6,18H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOAOUSLZMHOYLLS-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.23
Rot. Bonds6

About 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid

2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid (PubChem CID 106244371) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
PubChem CID106244371
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
SMILESCSCC(C)(O)CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-13(18,8-19-2)7-14-11(15)9-5-3-4-6-10(9)12(16)17/h3-6,18H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOAOUSLZMHOYLLS-UHFFFAOYSA-N
XLogP1.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3-dimethylbenzamide
CID 103682088
2-(2-cyanophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 111436134
2-fluoro-N-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]benzamide
CID 103711880
3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide
CID 106242351
2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103738048
2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]acetamide
CID 95984125
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-N'-phenyloxamide
CID 90523165
5-ethyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-phenylpyrazole-4-carboxamide
CID 111436240
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoyl]benzoic acid
CID 106275615
N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-6-methylpyridine-2-carboxamide
CID 95773940
benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
CID 103835599
5-chloro-2-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 113245885

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid (CID 106244371) is 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid is CSCC(C)(O)CNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid?
The InChIKey is OAOUSLZMHOYLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(18,8-19-2)7-14-11(15)9-5-3-4-6-10(9)12(16)17/h3-6,18H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid?
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid is sourced from PubChem (CID 106244371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).