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

C23H26FN3O2S — CID 10298482

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCc1cccc(Oc2ccccc2)c1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C23H26FN3O2S/c1-23(2,21(26)22(28)27-14-17(24)12-18(27)13-25)30-15-16-7-6-10-20(11-16)29-19-8-4-3-5-9-19/h3-11,17-18,21H,12,14-15,26H2,1-2H3/t17-,18-,21+/m0/s1
InChIKeyXTKVHTRFIIBOHL-BBTUJRGHSA-N
MW427.55 g/mol
LogP4.28
Rot. Bonds7

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

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10298482) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10298482
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCc1cccc(Oc2ccccc2)c1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C23H26FN3O2S/c1-23(2,21(26)22(28)27-14-17(24)12-18(27)13-25)30-15-16-7-6-10-20(11-16)29-19-8-4-3-5-9-19/h3-11,17-18,21H,12,14-15,26H2,1-2H3/t17-,18-,21+/m0/s1
InChIKeyXTKVHTRFIIBOHL-BBTUJRGHSA-N
XLogP4.28
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-((R)-2-amino-3-(4-methoxybenzylsulfonyl)-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 9865563
(2S,4S)-1-((R)-3-(4-methoxybenzylsulfinyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10156677
(2S,4S)-1-((R)-3-(3-methoxybenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10160012
(2S,4S)-1-((R)-3-(4-(benzyloxy)benzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10162433
(2S,4S)-1-((R)-3-(4-methoxybenzylthio)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10179212
(2S,4S)-1-((R)-3-(2-methoxybenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10203198
(2S,4S)-1-((R)-3-(3-phenoxybenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10300368
(S)-1-((R)-3-(4-methoxybenzylsulfonyl)-2-amino-3-methylbutanoyl)pyrrolidine-2-carbonitrile
CID 44406234
3-[2-[2-(Thiomorpholine-4-carbonyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 53546052
1-[2-Amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 21899623
1-[2-Amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 21899637
1-[2-Amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 21899646

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10298482) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(SCc1cccc(Oc2ccccc2)c1)[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-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XTKVHTRFIIBOHL-BBTUJRGHSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-23(2,21(26)22(28)27-14-17(24)12-18(27)13-25)30-15-16-7-6-10-20(11-16)29-19-8-4-3-5-9-19/h3-11,17-18,21H,12,14-15,26H2,1-2H3/t17-,18-,21+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 427.55 g/mol, XLogP of 4.28, 7 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-[(3-phenoxyphenyl)methylsulfanyl]butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10298482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).