(2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane

C5H10NO4S- — CID 10125114

IUPAC(2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane
SMILESCC(C)[C@H](NS(=O)[O-])C(=O)O
InChIInChI=1S/C5H11NO4S/c1-3(2)4(5(7)8)6-11(9)10/h3-4,6H,1-2H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1
InChIKeyNQPDGCIGYHBTFV-BYPYZUCNSA-M
MW180.20 g/mol
LogP-0.52
Rot. Bonds4

About (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane

(2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane (PubChem CID 10125114) has the molecular formula C5H10NO4S- and a molecular weight of 180.20 g/mol. Its IUPAC name is (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane.

Molecular Properties

Compound Name(2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane
PubChem CID10125114
Molecular FormulaC5H10NO4S-
Molecular Weight180.20 g/mol
Exact Mass180.03
IUPAC Name(2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane
SMILESCC(C)[C@H](NS(=O)[O-])C(=O)O
InChIInChI=1S/C5H11NO4S/c1-3(2)4(5(7)8)6-11(9)10/h3-4,6H,1-2H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1
InChIKeyNQPDGCIGYHBTFV-BYPYZUCNSA-M
XLogP-0.52
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane?
The IUPAC name of (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane (CID 10125114) is (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane.
What is the SMILES notation for (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane?
The canonical SMILES for (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane is CC(C)[C@H](NS(=O)[O-])C(=O)O.
What is the InChIKey of (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane?
The InChIKey is NQPDGCIGYHBTFV-BYPYZUCNSA-M. The full InChI is InChI=1S/C5H11NO4S/c1-3(2)4(5(7)8)6-11(9)10/h3-4,6H,1-2H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1.
What are the key properties of (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane?
(2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane has a molecular weight of 180.20 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane is sourced from PubChem (CID 10125114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).