(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile

C18H24FN3O2S — CID 10179212

IUPAC(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(CSC(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C18H24FN3O2S/c1-18(2,25-11-12-4-6-15(24-3)7-5-12)16(21)17(23)22-10-13(19)8-14(22)9-20/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyZLSQWFFXLOFAIF-OFQRWUPVSA-N
MW365.47 g/mol
LogP2.50
Rot. Bonds6

About (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10179212) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10179212
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(CSC(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C18H24FN3O2S/c1-18(2,25-11-12-4-6-15(24-3)7-5-12)16(21)17(23)22-10-13(19)8-14(22)9-20/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyZLSQWFFXLOFAIF-OFQRWUPVSA-N
XLogP2.50
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

S-[3-(4-methoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 9801420
(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-(2-methoxybenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10203198
(2S,4S)-1-((R)-3-(3-phenoxybenzylthio)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10298482
(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
2-[(4-methoxybenzyl)thio]-N-(1-methylbutyl)acetamide
CID 2955548
3-acetyl-2-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 4057009
(4R)-N-hexadecyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 46231698

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10179212) is (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is COc1ccc(CSC(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-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is ZLSQWFFXLOFAIF-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c1-18(2,25-11-12-4-6-15(24-3)7-5-12)16(21)17(23)22-10-13(19)8-14(22)9-20/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 365.47 g/mol, XLogP of 2.50, 6 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-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10179212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).