(2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate

C8H10N2O5S — CID 88857919

IUPAC(2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate
SMILESN[C@@H](CS)C(=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C8H10N2O5S/c9-4(3-16)7(13)8(14)15-10-5(11)1-2-6(10)12/h4,16H,1-3,9H2/t4-/m0/s1
InChIKeyXCPZNZZDKMRXRO-BYPYZUCNSA-N
MW246.24 g/mol
LogP-1.58
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate

(2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate (PubChem CID 88857919) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate
PubChem CID88857919
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate
SMILESN[C@@H](CS)C(=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C8H10N2O5S/c9-4(3-16)7(13)8(14)15-10-5(11)1-2-6(10)12/h4,16H,1-3,9H2/t4-/m0/s1
InChIKeyXCPZNZZDKMRXRO-BYPYZUCNSA-N
XLogP-1.58
TPSA106.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-diamino-4-oxobutanoate
CID 130454141
2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) oxalate
CID 175504057
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
CID 130281915
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
CID 142617179
(2,5-dioxopyrrolidin-1-yl) N-hydroxycarbamate
CID 87500433
(2,5-dioxopyrrolidin-1-yl) carbamate;molecular hydrogen
CID 177137018
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
(2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate
CID 174535443
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
bis(2,5-dioxopyrrolidin-1-yl) 2-methylidenepentanedioate
CID 10131928
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate (CID 88857919) is (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate is N[C@@H](CS)C(=O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate?
The InChIKey is XCPZNZZDKMRXRO-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10N2O5S/c9-4(3-16)7(13)8(14)15-10-5(11)1-2-6(10)12/h4,16H,1-3,9H2/t4-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate?
(2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate has a molecular weight of 246.24 g/mol, XLogP of -1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate is sourced from PubChem (CID 88857919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).