(4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid

C5H9NO4S — CID 122403361

IUPAC(4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid
SMILESN[C@H]1CC(C(=O)O)S(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c6-3-1-4(5(7)8)11(9,10)2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4?/m0/s1
InChIKeyXXXGOEMFPBKAPK-WUCPZUCCSA-N
MW179.20 g/mol
LogP-1.41
Rot. Bonds1

About (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid

(4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid (PubChem CID 122403361) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid
PubChem CID122403361
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid
SMILESN[C@H]1CC(C(=O)O)S(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c6-3-1-4(5(7)8)11(9,10)2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4?/m0/s1
InChIKeyXXXGOEMFPBKAPK-WUCPZUCCSA-N
XLogP-1.41
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Amino-3-carboxypropyl)sulfonylpentanoic acid
CID 11644697
2-Amino-2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetic acid
CID 61057131
4-[(1,1-Dioxothiolan-3-yl)amino]butanoic acid
CID 3098776
rac-(2R,4R)-4-aminothiolane-2-carboxylic acid
CID 96636364
(2S,4R)-4-aminothiolane-2-carboxylic acid
CID 96636365
(2R,4S)-4-Aminotetrahydrothiophene-2-carboxylic acid
CID 96636366
(2R,4R)-4-aminothiolane-2-carboxylic acid
CID 96636367
(4R)-4-amino-1,1-dioxothiolane-2-carboxylic acid
CID 122403365
(4S)-4-Aminotetrahydrothiophene-2-carboxylic acid 1,1-dioxide
CID 138403899
(4R)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate
CID 138403903
4-Amino-5-sulfopentanoic acid
CID 15294689
3-Amino-1,1-dioxothiolane-2-carboxylic acid;hydrochloride
CID 19020781

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid?
The IUPAC name of (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid (CID 122403361) is (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid.
What is the SMILES notation for (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid?
The canonical SMILES for (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid is N[C@H]1CC(C(=O)O)S(=O)(=O)C1.
What is the InChIKey of (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid?
The InChIKey is XXXGOEMFPBKAPK-WUCPZUCCSA-N. The full InChI is InChI=1S/C5H9NO4S/c6-3-1-4(5(7)8)11(9,10)2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4?/m0/s1.
What are the key properties of (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid?
(4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid has a molecular weight of 179.20 g/mol, XLogP of -1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1,1-dioxothiolane-2-carboxylic acid is sourced from PubChem (CID 122403361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).