3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid

C13H18N2O4S — CID 107642376

IUPAC3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCSc1ccccc1NC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-13(19,7-11(16)17)8-14-12(18)15-9-5-3-4-6-10(9)20-2/h3-6,19H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyVQCAWBZJJBOBOG-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.76
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid

3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid (PubChem CID 107642376) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
PubChem CID107642376
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCSc1ccccc1NC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-13(19,7-11(16)17)8-14-12(18)15-9-5-3-4-6-10(9)20-2/h3-6,19H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyVQCAWBZJJBOBOG-UHFFFAOYSA-N
XLogP1.76
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350
4-[(2,3-dichlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002599
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002794
4-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002615
4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 107799923
4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001200
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984547
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid (CID 107642376) is 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid is CSc1ccccc1NC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The InChIKey is VQCAWBZJJBOBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(19,7-11(16)17)8-14-12(18)15-9-5-3-4-6-10(9)20-2/h3-6,19H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid?
3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107642376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).