3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid

C11H19NO4S — CID 80594769

IUPAC3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid
SMILESCC(O)(CNC(=O)C1CCCCS1)CC(=O)O
InChIInChI=1S/C11H19NO4S/c1-11(16,6-9(13)14)7-12-10(15)8-4-2-3-5-17-8/h8,16H,2-7H2,1H3,(H,12,15)(H,13,14)
InChIKeyMOWDEUPKHJHEBE-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.61
Rot. Bonds5

About 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid

3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid (PubChem CID 80594769) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid
PubChem CID80594769
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid
SMILESCC(O)(CNC(=O)C1CCCCS1)CC(=O)O
InChIInChI=1S/C11H19NO4S/c1-11(16,6-9(13)14)7-12-10(15)8-4-2-3-5-17-8/h8,16H,2-7H2,1H3,(H,12,15)(H,13,14)
InChIKeyMOWDEUPKHJHEBE-UHFFFAOYSA-N
XLogP0.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide
CID 80595877
3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 80612988
N-butylthiane-2-carboxamide
CID 110848251
N-(2-hydroxy-2,3-dimethylpentyl)thiolane-2-carboxamide
CID 111477877
4-[(2-cyclobutylacetyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 103162007
N-(3-hydroxypropyl)thiane-2-carboxamide
CID 80595762
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66469205
3-hydroxy-3-methyl-4-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81133727
N-(4-chlorobutyl)thiane-2-carboxamide
CID 106845450
3-hydroxy-3-methyl-4-(pyrrolidine-3-carbonylamino)butanoic acid
CID 66003959
4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 79527583
4-(2-cyclopentyloxyethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002250

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid (CID 80594769) is 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid is CC(O)(CNC(=O)C1CCCCS1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid?
The InChIKey is MOWDEUPKHJHEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-11(16,6-9(13)14)7-12-10(15)8-4-2-3-5-17-8/h8,16H,2-7H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid?
3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 80594769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).