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

C18H24FN3OS — CID 10221723

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H24FN3OS/c1-18(2,24-9-8-13-6-4-3-5-7-13)16(21)17(23)22-12-14(19)10-15(22)11-20/h3-7,14-16H,8-10,12,21H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyXDDWSPGTSMSJHY-HRCADAONSA-N
MW349.48 g/mol
LogP2.53
Rot. Bonds6

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

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10221723) has the molecular formula C18H24FN3OS and a molecular weight of 349.48 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10221723
Molecular FormulaC18H24FN3OS
Molecular Weight349.48 g/mol
Exact Mass349.16
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(SCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H24FN3OS/c1-18(2,24-9-8-13-6-4-3-5-7-13)16(21)17(23)22-12-14(19)10-15(22)11-20/h3-7,14-16H,8-10,12,21H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyXDDWSPGTSMSJHY-HRCADAONSA-N
XLogP2.53
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10221723) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(SCCc1ccccc1)[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-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XDDWSPGTSMSJHY-HRCADAONSA-N. The full InChI is InChI=1S/C18H24FN3OS/c1-18(2,24-9-8-13-6-4-3-5-7-13)16(21)17(23)22-12-14(19)10-15(22)11-20/h3-7,14-16H,8-10,12,21H2,1-2H3/t14-,15-,16+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 2.53, 6 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-(2-phenylethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10221723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).