3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid

C9H17NO3S — CID 82776779

IUPAC3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid
SMILESCN(CC(O)CC(=O)O)C1CCSC1
InChIInChI=1S/C9H17NO3S/c1-10(7-2-3-14-6-7)5-8(11)4-9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyMKRYBTSWYJYVQH-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.26
Rot. Bonds5

About 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid

3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid (PubChem CID 82776779) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid
PubChem CID82776779
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid
SMILESCN(CC(O)CC(=O)O)C1CCSC1
InChIInChI=1S/C9H17NO3S/c1-10(7-2-3-14-6-7)5-8(11)4-9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyMKRYBTSWYJYVQH-UHFFFAOYSA-N
XLogP0.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid (CID 82776779) is 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid is CN(CC(O)CC(=O)O)C1CCSC1.
What is the InChIKey of 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid?
The InChIKey is MKRYBTSWYJYVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-10(7-2-3-14-6-7)5-8(11)4-9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid?
3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid is sourced from PubChem (CID 82776779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).