(2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide

C13H22N2O3S — CID 124732259

IUPAC(2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide
SMILESCCCN(C(=O)[C@H](C)CSC)[C@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C13H22N2O3S/c1-5-6-15(12(17)9(2)8-19-4)10-7-11(16)14(3)13(10)18/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyJLKKOAZUSHOYMY-ZJUUUORDSA-N
MW286.40 g/mol
LogP0.98
Rot. Bonds6

About (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide

(2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide (PubChem CID 124732259) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide
PubChem CID124732259
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name(2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide
SMILESCCCN(C(=O)[C@H](C)CSC)[C@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C13H22N2O3S/c1-5-6-15(12(17)9(2)8-19-4)10-7-11(16)14(3)13(10)18/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyJLKKOAZUSHOYMY-ZJUUUORDSA-N
XLogP0.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethyl-3-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-propylurea
CID 100744528
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide
CID 119040477
3-[ethyl(2-hydroxyethyl)amino]-1-methylpyrrolidine-2,5-dione
CID 107358231
3-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)-propylamino]methyl]benzoic acid
CID 122033997
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
2-[cyclopropyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
CID 75428964
2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)-propylamino]acetic acid
CID 61008700
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid
CID 79283874
2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
CID 144647963
1-methyl-3-[2-[methyl-(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]ethylamino]pyrrolidine-2,5-dione
CID 166289563
3-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)butanamide
CID 58708342

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide?
The IUPAC name of (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide (CID 124732259) is (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide.
What is the SMILES notation for (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide?
The canonical SMILES for (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide is CCCN(C(=O)[C@H](C)CSC)[C@H]1CC(=O)N(C)C1=O.
What is the InChIKey of (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide?
The InChIKey is JLKKOAZUSHOYMY-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-5-6-15(12(17)9(2)8-19-4)10-7-11(16)14(3)13(10)18/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide?
(2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide has a molecular weight of 286.40 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-methylsulfanyl-N-propylpropanamide is sourced from PubChem (CID 124732259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).