3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide

C13H23N3O3S — CID 22387123

IUPAC3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide
SMILESCCCC1CC(=O)N(C(CSCNC(C)=O)C(N)=O)C1
InChIInChI=1S/C13H23N3O3S/c1-3-4-10-5-12(18)16(6-10)11(13(14)19)7-20-8-15-9(2)17/h10-11H,3-8H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyGVTNEVUXFXYNAD-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.32
Rot. Bonds8

About 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide

3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide (PubChem CID 22387123) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide.

Molecular Properties

Compound Name3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide
PubChem CID22387123
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide
SMILESCCCC1CC(=O)N(C(CSCNC(C)=O)C(N)=O)C1
InChIInChI=1S/C13H23N3O3S/c1-3-4-10-5-12(18)16(6-10)11(13(14)19)7-20-8-15-9(2)17/h10-11H,3-8H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyGVTNEVUXFXYNAD-UHFFFAOYSA-N
XLogP0.32
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Pentanone, 2-amino-3-methyl-1-(3-thiazolidinyl)-, (2S,3S)-
CID 6918465
(2S,3R)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 9883487
(2S,3S)-3-methyl-1-oxo-1-(1,3-thiazolidin-3-yl)pentan-2-aminium
CID 23647689
(S)-2-Amino-3-methyl-1-thiazolidin-3-yl-pentan-1-one; hydrochloride
CID 11990640
(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
(S)-2-Amino-2-cyclohexyl-1-thiazolidin-3-yl-ethanone
CID 44458770
Gly-L-Leu-L-Met-NH2
CID 7021411
(2S)-2-amino-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 7021818
(2S,3R)-3-methyl-1-oxo-1-(1,3-thiazolidin-3-yl)pentan-2-aminium
CID 23647690
Prolyl-leucyl-thiazolidine-2-carboxamide
CID 127834
2-Amino-3-methyl-1-thiazolidin-3-yl-pentan-1-one
CID 9794235
(R)-3-((S)-2-Amino-3-methyl-pentanoyl)-thiazolidine-4-carbonitrile
CID 44325719

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide?
The IUPAC name of 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide (CID 22387123) is 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide.
What is the SMILES notation for 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide?
The canonical SMILES for 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide is CCCC1CC(=O)N(C(CSCNC(C)=O)C(N)=O)C1.
What is the InChIKey of 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide?
The InChIKey is GVTNEVUXFXYNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-4-10-5-12(18)16(6-10)11(13(14)19)7-20-8-15-9(2)17/h10-11H,3-8H2,1-2H3,(H2,14,19)(H,15,17).
What are the key properties of 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide?
3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide has a molecular weight of 301.41 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethylsulfanyl)-2-(2-oxo-4-propylpyrrolidin-1-yl)propanamide is sourced from PubChem (CID 22387123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).