(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid

C15H17NO3S — CID 18638482

IUPAC(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=S)CN1C(=O)CCCc1ccccc1
InChIInChI=1S/C15H17NO3S/c17-14(8-4-7-11-5-2-1-3-6-11)16-10-12(20)9-13(16)15(18)19/h1-3,5-6,13H,4,7-10H2,(H,18,19)/t13-/m0/s1
InChIKeyDFSJTFPTZNTPNZ-ZDUSSCGKSA-N
MW291.37 g/mol
LogP2.06
Rot. Bonds5

About (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid

(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid (PubChem CID 18638482) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid
PubChem CID18638482
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=S)CN1C(=O)CCCc1ccccc1
InChIInChI=1S/C15H17NO3S/c17-14(8-4-7-11-5-2-1-3-6-11)16-10-12(20)9-13(16)15(18)19/h1-3,5-6,13H,4,7-10H2,(H,18,19)/t13-/m0/s1
InChIKeyDFSJTFPTZNTPNZ-ZDUSSCGKSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(3R)-2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702048
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one
CID 101154219
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
CID 87466806

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid (CID 18638482) is (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(=S)CN1C(=O)CCCc1ccccc1.
What is the InChIKey of (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid?
The InChIKey is DFSJTFPTZNTPNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO3S/c17-14(8-4-7-11-5-2-1-3-6-11)16-10-12(20)9-13(16)15(18)19/h1-3,5-6,13H,4,7-10H2,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid?
(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18638482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).