(2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide

C16H22N2O2S — CID 10828497

IUPAC(2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide
SMILESC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O2S/c1-12(16(20)18-9-5-6-10-18)17-15(19)14(21)11-13-7-3-2-4-8-13/h2-4,7-8,12,14,21H,5-6,9-11H2,1H3,(H,17,19)/t12-,14-/m0/s1
InChIKeySUMJIRWVRLNWLA-JSGCOSHPSA-N
MW306.43 g/mol
LogP1.65
Rot. Bonds5

About (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide

(2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide (PubChem CID 10828497) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide
PubChem CID10828497
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide
SMILESC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O2S/c1-12(16(20)18-9-5-6-10-18)17-15(19)14(21)11-13-7-3-2-4-8-13/h2-4,7-8,12,14,21H,5-6,9-11H2,1H3,(H,17,19)/t12-,14-/m0/s1
InChIKeySUMJIRWVRLNWLA-JSGCOSHPSA-N
XLogP1.65
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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AC-(D)Phe-pro-borolys-OH
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Cyclo(L-Phe-L-Pro)
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Planktocyclin
CID 23655167
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
(S)-1-[(S)-2-((S)-2-Mercapto-3-phenyl-propionylamino)-propionyl]-pyrrolidine-2-carboxylic acid
CID 9998020
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine
CID 448249
Leucyl-phenylalanine amide
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N-(N-(Phenyl)butyryl-L-prolyl)pyrrolidine
CID 3081017

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide (CID 10828497) is (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide is C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide?
The InChIKey is SUMJIRWVRLNWLA-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12(16(20)18-9-5-6-10-18)17-15(19)14(21)11-13-7-3-2-4-8-13/h2-4,7-8,12,14,21H,5-6,9-11H2,1H3,(H,17,19)/t12-,14-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide?
(2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide has a molecular weight of 306.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 10828497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).