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

C18H24FN3O4S — CID 142202104

IUPAC(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2CC(F)C[C@H]2C#N)cc1
InChIInChI=1S/C18H24FN3O4S/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)27(24,25)11-12-4-6-15(26-3)7-5-12/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13?,14-,16+/m0/s1
InChIKeyFMUJNELECYPGKU-JGKCFBKVSA-N
MW397.47 g/mol
LogP1.18
Rot. Bonds6

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

(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 142202104) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID142202104
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2CC(F)C[C@H]2C#N)cc1
InChIInChI=1S/C18H24FN3O4S/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)27(24,25)11-12-4-6-15(26-3)7-5-12/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13?,14-,16+/m0/s1
InChIKeyFMUJNELECYPGKU-JGKCFBKVSA-N
XLogP1.18
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 67561776
(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile
CID 91123391
3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
CID 18446066
(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712771
(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride
CID 25099069
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10270647
tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91318497
1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
CID 18446075
(4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 129095926
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712764
4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 91424704

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 142202104) is (2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is COc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2CC(F)C[C@H]2C#N)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is FMUJNELECYPGKU-JGKCFBKVSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)27(24,25)11-12-4-6-15(26-3)7-5-12/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13?,14-,16+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 397.47 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 142202104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).