4-amino-2-hydroxy-4-oxobutanethioic S-acid

C4H7NO3S — CID 141334198

IUPAC4-amino-2-hydroxy-4-oxobutanethioic S-acid
SMILESNC(=O)CC(O)C(=O)S
InChIInChI=1S/C4H7NO3S/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)
InChIKeyCSAUQVBEXCTXMI-UHFFFAOYSA-N
MW149.17 g/mol
LogP-1.32
Rot. Bonds3

About 4-amino-2-hydroxy-4-oxobutanethioic S-acid

4-amino-2-hydroxy-4-oxobutanethioic S-acid (PubChem CID 141334198) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is 4-amino-2-hydroxy-4-oxobutanethioic S-acid.

Molecular Properties

Compound Name4-amino-2-hydroxy-4-oxobutanethioic S-acid
PubChem CID141334198
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Name4-amino-2-hydroxy-4-oxobutanethioic S-acid
SMILESNC(=O)CC(O)C(=O)S
InChIInChI=1S/C4H7NO3S/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)
InChIKeyCSAUQVBEXCTXMI-UHFFFAOYSA-N
XLogP-1.32
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-sulfanylpentanediamide
CID 87903266
(3R)-4,4,4-trichloro-3-hydroxybutanamide
CID 54113467
(2-amino-2-oxoethyl)-dihydroxy-sulfanylphosphanium
CID 57080128
(2R)-2-hydroxybutanethioic S-acid
CID 87799319
(3R)-4-amino-3-hydroxy-4-methylpentanamide
CID 809792
(3S)-4-amino-3-hydroxybutanamide
CID 12536775
(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid
CID 90274310
butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid
CID 88605724
(2S,3S)-2,3-dihydroxypentanediamide
CID 131227840
4-hydroxy-3-methylpentanamide
CID 21402958
(2S)-2-hydroxypentanethioic S-acid
CID 87513804
3-methylbutanamide
CID 87933309

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-hydroxy-4-oxobutanethioic S-acid?
The IUPAC name of 4-amino-2-hydroxy-4-oxobutanethioic S-acid (CID 141334198) is 4-amino-2-hydroxy-4-oxobutanethioic S-acid.
What is the SMILES notation for 4-amino-2-hydroxy-4-oxobutanethioic S-acid?
The canonical SMILES for 4-amino-2-hydroxy-4-oxobutanethioic S-acid is NC(=O)CC(O)C(=O)S.
What is the InChIKey of 4-amino-2-hydroxy-4-oxobutanethioic S-acid?
The InChIKey is CSAUQVBEXCTXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9).
What are the key properties of 4-amino-2-hydroxy-4-oxobutanethioic S-acid?
4-amino-2-hydroxy-4-oxobutanethioic S-acid has a molecular weight of 149.17 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hydroxy-4-oxobutanethioic S-acid is sourced from PubChem (CID 141334198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).