methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate

C13H19NO7S — CID 139591258

IUPACmethyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate
SMILESCOC(=O)[C@@H](CSC[C@H](O)C(=O)OC)N1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C13H19NO7S/c1-7-4-10(16)14(11(7)17)8(12(18)20-2)5-22-6-9(15)13(19)21-3/h7-9,15H,4-6H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyUVLQZEBULZTOAT-HLTSFMKQSA-N
MW333.36 g/mol
LogP-0.81
Rot. Bonds7

About methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate

methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 139591258) has the molecular formula C13H19NO7S and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate
PubChem CID139591258
Molecular FormulaC13H19NO7S
Molecular Weight333.36 g/mol
Exact Mass333.09
IUPAC Namemethyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate
SMILESCOC(=O)[C@@H](CSC[C@H](O)C(=O)OC)N1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C13H19NO7S/c1-7-4-10(16)14(11(7)17)8(12(18)20-2)5-22-6-9(15)13(19)21-3/h7-9,15H,4-6H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyUVLQZEBULZTOAT-HLTSFMKQSA-N
XLogP-0.81
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate (CID 139591258) is methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate is COC(=O)[C@@H](CSC[C@H](O)C(=O)OC)N1C(=O)C[C@@H](C)C1=O.
What is the InChIKey of methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate?
The InChIKey is UVLQZEBULZTOAT-HLTSFMKQSA-N. The full InChI is InChI=1S/C13H19NO7S/c1-7-4-10(16)14(11(7)17)8(12(18)20-2)5-22-6-9(15)13(19)21-3/h7-9,15H,4-6H2,1-3H3/t7-,8-,9+/m1/s1.
What are the key properties of methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate?
methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 333.36 g/mol, XLogP of -0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 139591258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).