(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid

C20H31NO6S4 — CID 160993405

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid
SMILESO=C(CCCC[C@@H]1CCSS1)ON1C(=O)CCC1=O.O=C(O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C12H17NO4S2.C8H14O2S2/c14-10-5-6-11(15)13(10)17-12(16)4-2-1-3-9-7-8-18-19-9;9-8(10)4-2-1-3-7-5-6-11-12-7/h9H,1-8H2;7H,1-6H2,(H,9,10)/t9-;7-/m11/s1
InChIKeyTUXUCTBDVZJROQ-XPNWLKPYSA-N
MW509.74 g/mol
LogP5.09
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid

(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid (PubChem CID 160993405) has the molecular formula C20H31NO6S4 and a molecular weight of 509.74 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid
PubChem CID160993405
Molecular FormulaC20H31NO6S4
Molecular Weight509.74 g/mol
Exact Mass509.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid
SMILESO=C(CCCC[C@@H]1CCSS1)ON1C(=O)CCC1=O.O=C(O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C12H17NO4S2.C8H14O2S2/c14-10-5-6-11(15)13(10)17-12(16)4-2-1-3-9-7-8-18-19-9;9-8(10)4-2-1-3-7-5-6-11-12-7/h9H,1-8H2;7H,1-6H2,(H,9,10)/t9-;7-/m11/s1
InChIKeyTUXUCTBDVZJROQ-XPNWLKPYSA-N
XLogP5.09
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
4-(dithiolan-3-yl)butanoic acid
CID 20608098
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]acetic acid
CID 141275620
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid (CID 160993405) is (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid is O=C(CCCC[C@@H]1CCSS1)ON1C(=O)CCC1=O.O=C(O)CCCC[C@@H]1CCSS1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid?
The InChIKey is TUXUCTBDVZJROQ-XPNWLKPYSA-N. The full InChI is InChI=1S/C12H17NO4S2.C8H14O2S2/c14-10-5-6-11(15)13(10)17-12(16)4-2-1-3-9-7-8-18-19-9;9-8(10)4-2-1-3-7-5-6-11-12-7/h9H,1-8H2;7H,1-6H2,(H,9,10)/t9-;7-/m11/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid?
(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid has a molecular weight of 509.74 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid is sourced from PubChem (CID 160993405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).