1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide

C11H19N3O3S — CID 114082531

IUPAC1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC(=O)NC(CS)C(=O)N1CCC(C)(C(N)=O)C1
InChIInChI=1S/C11H19N3O3S/c1-7(15)13-8(5-18)9(16)14-4-3-11(2,6-14)10(12)17/h8,18H,3-6H2,1-2H3,(H2,12,17)(H,13,15)
InChIKeyNJSFMNTWVSWBRI-UHFFFAOYSA-N
MW273.36 g/mol
LogP-0.86
Rot. Bonds4

About 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide

1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 114082531) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID114082531
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC(=O)NC(CS)C(=O)N1CCC(C)(C(N)=O)C1
InChIInChI=1S/C11H19N3O3S/c1-7(15)13-8(5-18)9(16)14-4-3-11(2,6-14)10(12)17/h8,18H,3-6H2,1-2H3,(H2,12,17)(H,13,15)
InChIKeyNJSFMNTWVSWBRI-UHFFFAOYSA-N
XLogP-0.86
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769489
N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769009
N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid
CID 114082415
N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769417
N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769145
N-[1-(4-cyclopropylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769233
(4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide
CID 137338138
(3R)-1-[(2R)-2-acetamido-2-cyclopentylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124682258
N-[1-(3-ethylpyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769847
3-methyl-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
CID 114070516
N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769596

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide (CID 114082531) is 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide is CC(=O)NC(CS)C(=O)N1CCC(C)(C(N)=O)C1.
What is the InChIKey of 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is NJSFMNTWVSWBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-7(15)13-8(5-18)9(16)14-4-3-11(2,6-14)10(12)17/h8,18H,3-6H2,1-2H3,(H2,12,17)(H,13,15).
What are the key properties of 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide?
1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 273.36 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 114082531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).