1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid

C8H15NO7S3 — CID 118650611

IUPAC1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid
SMILESO=C(ON1[C@H](O)CC[C@@H]1O)C(CCSS)S(=O)(=O)O
InChIInChI=1S/C8H15NO7S3/c10-6-1-2-7(11)9(6)16-8(12)5(3-4-18-17)19(13,14)15/h5-7,10-11,17H,1-4H2,(H,13,14,15)/t5?,6-,7+
InChIKeyIEANDRPQLCMDOE-DGUCWDHESA-N
MW333.41 g/mol
LogP-0.60
Rot. Bonds6

About 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid

1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid (PubChem CID 118650611) has the molecular formula C8H15NO7S3 and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid
PubChem CID118650611
Molecular FormulaC8H15NO7S3
Molecular Weight333.41 g/mol
Exact Mass333.00
IUPAC Name1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid
SMILESO=C(ON1[C@H](O)CC[C@@H]1O)C(CCSS)S(=O)(=O)O
InChIInChI=1S/C8H15NO7S3/c10-6-1-2-7(11)9(6)16-8(12)5(3-4-18-17)19(13,14)15/h5-7,10-11,17H,1-4H2,(H,13,14,15)/t5?,6-,7+
InChIKeyIEANDRPQLCMDOE-DGUCWDHESA-N
XLogP-0.60
TPSA124.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
CID 142617179
4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid
CID 53247993
CID 89256748
CID 89256748
(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129395620
1-(2-methyl-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(1,2,3,4-tetrahydropyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 152855934
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 158024967
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
5-dimethylsilyloxy-5-oxo-4-sulfopentanoic acid
CID 174712576

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid?
The IUPAC name of 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid (CID 118650611) is 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid is O=C(ON1[C@H](O)CC[C@@H]1O)C(CCSS)S(=O)(=O)O.
What is the InChIKey of 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid?
The InChIKey is IEANDRPQLCMDOE-DGUCWDHESA-N. The full InChI is InChI=1S/C8H15NO7S3/c10-6-1-2-7(11)9(6)16-8(12)5(3-4-18-17)19(13,14)15/h5-7,10-11,17H,1-4H2,(H,13,14,15)/t5?,6-,7+.
What are the key properties of 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid?
1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid has a molecular weight of 333.41 g/mol, XLogP of -0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2,5-dihydroxypyrrolidin-1-yl]oxy-4-(disulfanyl)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 118650611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).