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

C19H26FN3O3S — CID 10200731

IUPAC(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C19H26FN3O3S/c1-19(2,17(22)18(24)23-13-15(20)11-16(23)12-21)27(25,26)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,15-17H,6,9-11,13,22H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyKUZMXTVZAIDNLE-YESZJQIVSA-N
MW395.50 g/mol
LogP1.60
Rot. Bonds7

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

(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10200731) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10200731
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C19H26FN3O3S/c1-19(2,17(22)18(24)23-13-15(20)11-16(23)12-21)27(25,26)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,15-17H,6,9-11,13,22H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyKUZMXTVZAIDNLE-YESZJQIVSA-N
XLogP1.60
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10200731) is (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)CCCc1ccccc1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is KUZMXTVZAIDNLE-YESZJQIVSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-19(2,17(22)18(24)23-13-15(20)11-16(23)12-21)27(25,26)10-6-9-14-7-4-3-5-8-14/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-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 395.50 g/mol, XLogP of 1.60, 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-phenylpropylsulfonyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10200731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).