2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid

C15H21NO4S — CID 106155702

IUPAC2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCSC(CO)C(C)NC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-8-5-6-9(2)13(15(19)20)12(8)14(18)16-10(3)11(7-17)21-4/h5-6,10-11,17H,7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyBENPNYRUEPTXDV-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.84
Rot. Bonds6

About 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 106155702) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
PubChem CID106155702
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCSC(CO)C(C)NC(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-8-5-6-9(2)13(15(19)20)12(8)14(18)16-10(3)11(7-17)21-4/h5-6,10-11,17H,7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyBENPNYRUEPTXDV-UHFFFAOYSA-N
XLogP1.84
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide
CID 103957572
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,6-dimethoxybenzamide
CID 103801417
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide
CID 114152245
N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide
CID 129432532
N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide
CID 129432534
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,5-dimethylthiophene-3-carboxamide
CID 103798853
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103798985
4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 106155652
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798809
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 103798681
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
CID 113240160
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide
CID 107168142

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid (CID 106155702) is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid is CSC(CO)C(C)NC(=O)c1c(C)ccc(C)c1C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is BENPNYRUEPTXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-8-5-6-9(2)13(15(19)20)12(8)14(18)16-10(3)11(7-17)21-4/h5-6,10-11,17H,7H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid?
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 106155702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).