2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid

C11H15NO6S — CID 139591259

IUPAC2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid
SMILESCOC(=O)[C@@H](CSCC(=O)O)N1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C11H15NO6S/c1-6-3-8(13)12(10(6)16)7(11(17)18-2)4-19-5-9(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)/t6-,7-/m1/s1
InChIKeyXGOZKMUGJUCPHS-RNFRBKRXSA-N
MW289.31 g/mol
LogP-0.26
Rot. Bonds6

About 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid

2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid (PubChem CID 139591259) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid
PubChem CID139591259
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Name2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid
SMILESCOC(=O)[C@@H](CSCC(=O)O)N1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C11H15NO6S/c1-6-3-8(13)12(10(6)16)7(11(17)18-2)4-19-5-9(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)/t6-,7-/m1/s1
InChIKeyXGOZKMUGJUCPHS-RNFRBKRXSA-N
XLogP-0.26
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid (CID 139591259) is 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid is COC(=O)[C@@H](CSCC(=O)O)N1C(=O)C[C@@H](C)C1=O.
What is the InChIKey of 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid?
The InChIKey is XGOZKMUGJUCPHS-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H15NO6S/c1-6-3-8(13)12(10(6)16)7(11(17)18-2)4-19-5-9(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)/t6-,7-/m1/s1.
What are the key properties of 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid?
2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid has a molecular weight of 289.31 g/mol, XLogP of -0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 139591259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).