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

C10H17NO4S — CID 80594011

IUPAC3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)C1CCCCS1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-6(12)8(10(14)15)11-9(13)7-4-2-3-5-16-7/h6-8,12H,2-5H2,1H3,(H,11,13)(H,14,15)
InChIKeyOOKYNULTYDZVJK-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.22
Rot. Bonds4

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

3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid (PubChem CID 80594011) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
PubChem CID80594011
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)C1CCCCS1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-6(12)8(10(14)15)11-9(13)7-4-2-3-5-16-7/h6-8,12H,2-5H2,1H3,(H,11,13)(H,14,15)
InChIKeyOOKYNULTYDZVJK-UHFFFAOYSA-N
XLogP0.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-oxopentan-2-yl)thiane-2-carboxamide
CID 80593884
N-(1-bromo-4-methylpentan-2-yl)thiane-2-carboxamide
CID 114311692
(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
(2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid
CID 104897044
tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
CID 81004182
2-(azocane-2-carbonylamino)-3-hydroxybutanoic acid
CID 114240096
2-amino-1-(thian-2-yl)propan-1-one
CID 115014219
(2S,3R)-2-[(3-aminocyclopentanecarbonyl)amino]-3-hydroxybutanoic acid
CID 104965247
(2S,3R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 104965322
(2S,3R)-3-hydroxy-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]butanoic acid
CID 93098157
(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid
CID 80612091

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid (CID 80594011) is 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid is CC(O)C(NC(=O)C1CCCCS1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid?
The InChIKey is OOKYNULTYDZVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-6(12)8(10(14)15)11-9(13)7-4-2-3-5-16-7/h6-8,12H,2-5H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid?
3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 80594011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).