(2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid

C6H11NO7S — CID 11459125

IUPAC(2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid
SMILESNC(=O)CCC[C@H](OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H11NO7S/c7-5(8)3-1-2-4(6(9)10)14-15(11,12)13/h4H,1-3H2,(H2,7,8)(H,9,10)(H,11,12,13)/t4-/m0/s1
InChIKeyGPCUUMBSIAGGTL-BYPYZUCNSA-N
MW241.22 g/mol
LogP-1.09
Rot. Bonds7

About (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid

(2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid (PubChem CID 11459125) has the molecular formula C6H11NO7S and a molecular weight of 241.22 g/mol. Its IUPAC name is (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid
PubChem CID11459125
Molecular FormulaC6H11NO7S
Molecular Weight241.22 g/mol
Exact Mass241.03
IUPAC Name(2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid
SMILESNC(=O)CCC[C@H](OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H11NO7S/c7-5(8)3-1-2-4(6(9)10)14-15(11,12)13/h4H,1-3H2,(H2,7,8)(H,9,10)(H,11,12,13)/t4-/m0/s1
InChIKeyGPCUUMBSIAGGTL-BYPYZUCNSA-N
XLogP-1.09
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid?
The IUPAC name of (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid (CID 11459125) is (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid.
What is the SMILES notation for (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid?
The canonical SMILES for (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid is NC(=O)CCC[C@H](OS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid?
The InChIKey is GPCUUMBSIAGGTL-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO7S/c7-5(8)3-1-2-4(6(9)10)14-15(11,12)13/h4H,1-3H2,(H2,7,8)(H,9,10)(H,11,12,13)/t4-/m0/s1.
What are the key properties of (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid?
(2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid has a molecular weight of 241.22 g/mol, XLogP of -1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-6-oxo-2-sulfooxyhexanoic acid is sourced from PubChem (CID 11459125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).