(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C14H16N2O18S3 — CID 98043252

IUPAC(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O
InChIInChI=1S/C14H16N2O18S3/c17-9-5-7(36(25,26)27)11(19)15(9)33-13(21)31-1-3-35(23,24)4-2-32-14(22)34-16-10(18)6-8(12(16)20)37(28,29)30/h7-8H,1-6H2,(H,25,26,27)(H,28,29,30)/t7-,8+
InChIKeyNOYCWFCBEPFQSX-OCAPTIKFSA-N
MW596.48 g/mol
LogP-3.43
Rot. Bonds10

About (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 98043252) has the molecular formula C14H16N2O18S3 and a molecular weight of 596.48 g/mol. Its IUPAC name is (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID98043252
Molecular FormulaC14H16N2O18S3
Molecular Weight596.48 g/mol
Exact Mass595.96
IUPAC Name(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O
InChIInChI=1S/C14H16N2O18S3/c17-9-5-7(36(25,26)27)11(19)15(9)33-13(21)31-1-3-35(23,24)4-2-32-14(22)34-16-10(18)6-8(12(16)20)37(28,29)30/h7-8H,1-6H2,(H,25,26,27)(H,28,29,30)/t7-,8+
InChIKeyNOYCWFCBEPFQSX-OCAPTIKFSA-N
XLogP-3.43
TPSA288.70 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.48
LogP ≤ 5-3.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

CID 175816716
CID 175816716
1-carboniodidoyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126610979
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 143201106
CID 131848855
CID 131848855
1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 20695363
2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid
CID 126610907
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 101196510
CID 131864330
CID 131864330
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate
CID 90867686
1-(6-hydrazinylpyridine-3-carbonyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 87184967

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 98043252) is (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O.
What is the InChIKey of (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is NOYCWFCBEPFQSX-OCAPTIKFSA-N. The full InChI is InChI=1S/C14H16N2O18S3/c17-9-5-7(36(25,26)27)11(19)15(9)33-13(21)31-1-3-35(23,24)4-2-32-14(22)34-16-10(18)6-8(12(16)20)37(28,29)30/h7-8H,1-6H2,(H,25,26,27)(H,28,29,30)/t7-,8+.
What are the key properties of (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 596.48 g/mol, XLogP of -3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 98043252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).