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

C18H24FN3O3S — CID 10271196

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C18H24FN3O3S/c1-12-4-6-13(7-5-12)11-26(24,25)18(2,3)16(21)17(23)22-10-14(19)8-15(22)9-20/h4-7,14-16H,8,10-11,21H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeySLVCKEHDRFPWMW-HRCADAONSA-N
MW381.47 g/mol
LogP1.48
Rot. Bonds5

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

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10271196) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10271196
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C18H24FN3O3S/c1-12-4-6-13(7-5-12)11-26(24,25)18(2,3)16(21)17(23)22-10-14(19)8-15(22)9-20/h4-7,14-16H,8,10-11,21H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeySLVCKEHDRFPWMW-HRCADAONSA-N
XLogP1.48
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3-phenylpropylthio)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10272290
3-[(4-methylbenzyl)sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 3239891
(2S,4S)-N-((S)-1-cyano-2-phenylethyl)-4-(ethylthio)pyrrolidine-2-carboxamide
CID 46882865

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10271196) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is Cc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is SLVCKEHDRFPWMW-HRCADAONSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-12-4-6-13(7-5-12)11-26(24,25)18(2,3)16(21)17(23)22-10-14(19)8-15(22)9-20/h4-7,14-16H,8,10-11,21H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 381.47 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(4-methylphenyl)methylsulfonyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10271196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).