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

C12H17NO6S — CID 139591260

IUPACmethyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate
SMILESCOC(=O)CSC[C@H](C(=O)OC)N1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C12H17NO6S/c1-7-4-9(14)13(11(7)16)8(12(17)19-3)5-20-6-10(15)18-2/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyBUXVSVOUZGWQRH-HTQZYQBOSA-N
MW303.34 g/mol
LogP-0.17
Rot. Bonds6

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

methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 139591260) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate
PubChem CID139591260
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Namemethyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate
SMILESCOC(=O)CSC[C@H](C(=O)OC)N1C(=O)C[C@@H](C)C1=O
InChIInChI=1S/C12H17NO6S/c1-7-4-9(14)13(11(7)16)8(12(17)19-3)5-20-6-10(15)18-2/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyBUXVSVOUZGWQRH-HTQZYQBOSA-N
XLogP-0.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate (CID 139591260) is methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate is COC(=O)CSC[C@H](C(=O)OC)N1C(=O)C[C@@H](C)C1=O.
What is the InChIKey of methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate?
The InChIKey is BUXVSVOUZGWQRH-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-7-4-9(14)13(11(7)16)8(12(17)19-3)5-20-6-10(15)18-2/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate?
methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 303.34 g/mol, XLogP of -0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-methoxy-2-oxoethyl)sulfanyl-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 139591260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).