(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile

C19H26FN3OS — CID 10272290

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H26FN3OS/c1-19(2,25-10-6-9-14-7-4-3-5-8-14)17(22)18(24)23-13-15(20)11-16(23)12-21/h3-5,7-8,15-17H,6,9-11,13,22H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyBJXIVQVJSPSKQE-YESZJQIVSA-N
MW363.50 g/mol
LogP2.92
Rot. Bonds7

About (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10272290) has the molecular formula C19H26FN3OS and a molecular weight of 363.50 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10272290
Molecular FormulaC19H26FN3OS
Molecular Weight363.50 g/mol
Exact Mass363.18
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H26FN3OS/c1-19(2,25-10-6-9-14-7-4-3-5-8-14)17(22)18(24)23-13-15(20)11-16(23)12-21/h3-5,7-8,15-17H,6,9-11,13,22H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyBJXIVQVJSPSKQE-YESZJQIVSA-N
XLogP2.92
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-((R)-3-(4-fluorobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10112957
(2S,4S)-1-((R)-2-amino-3-(benzylsulfonyl)-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10135822
(2S,4S)-1-((R)-3-(4-cyanobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10157334
(2S,4S)-1-[(R)-2-amino-3-(biphenyl-4-ylmethanesulfonyl)-3-methyl-butyryl]-4-fluoro-pyrrolidine-2-carbonitrile
CID 10162817
(2S,4S)-1-((R)-2-amino-3-(3-(4-fluorophenyl)propylthio)-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10180260
(2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10200731
(2S,4S)-1-((R)-3-(4-(trifluoromethyl)benzylthio)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10203599
(2S,4S)-1-((R)-2-amino-3-methyl-3-(phenethylthio)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10221723
(2S,4S)-1-((R)-3-(4-(methylsulfonyl)benzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10225547
(2S,4S)-1-((R)-2-amino-3-methyl-3-p-tolylmethanesulfonyl-butyryl)-4-fluoro-pyrrolidine-2-carbonitrile
CID 10271196
(2S,4S)-N-((S)-1-cyano-2-phenylethyl)-4-(ethylthio)pyrrolidine-2-carboxamide
CID 46882865
Cis-(2S,4S)-N-(2-benzyl-1-cyanocyclopropyl)-4-(methylthio)pyrrolidine-2-carboxamide
CID 46882915

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10272290) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(SCCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is BJXIVQVJSPSKQE-YESZJQIVSA-N. The full InChI is InChI=1S/C19H26FN3OS/c1-19(2,25-10-6-9-14-7-4-3-5-8-14)17(22)18(24)23-13-15(20)11-16(23)12-21/h3-5,7-8,15-17H,6,9-11,13,22H2,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 363.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10272290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).