methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate

C19H22N2O5S — CID 25483428

IUPACmethyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H](CCSC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O5S/c1-26-19(25)15-8-5-10-20(15)18(24)14(9-11-27-2)21-16(22)12-6-3-4-7-13(12)17(21)23/h3-4,6-7,14-15H,5,8-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyMYNMTIDEZOSVMH-HUUCEWRRSA-N
MW390.46 g/mol
LogP1.57
Rot. Bonds6

About methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 25483428) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID25483428
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H](CCSC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O5S/c1-26-19(25)15-8-5-10-20(15)18(24)14(9-11-27-2)21-16(22)12-6-3-4-7-13(12)17(21)23/h3-4,6-7,14-15H,5,8-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyMYNMTIDEZOSVMH-HUUCEWRRSA-N
XLogP1.57
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid
CID 11025830
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 2678445
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate
CID 42938054
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
methyl (2S)-1-[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 155279562
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
[(3S)-2-oxooxolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2404854
2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108729492
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328243

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate (CID 25483428) is methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)[C@@H](CCSC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MYNMTIDEZOSVMH-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-26-19(25)15-8-5-10-20(15)18(24)14(9-11-27-2)21-16(22)12-6-3-4-7-13(12)17(21)23/h3-4,6-7,14-15H,5,8-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25483428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).