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

C18H24FN3O3S — CID 10156677

IUPAC(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(CS(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C18H24FN3O3S/c1-18(2,26(24)11-12-4-6-15(25-3)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+,26?/m0/s1
InChIKeyOZNBCMBTZBSNTG-CFQCZDIASA-N
MW381.47 g/mol
LogP1.51
Rot. Bonds6

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

(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10156677) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10156677
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(CS(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C18H24FN3O3S/c1-18(2,26(24)11-12-4-6-15(25-3)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+,26?/m0/s1
InChIKeyOZNBCMBTZBSNTG-CFQCZDIASA-N
XLogP1.51
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.51
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-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10156677) is (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is COc1ccc(CS(=O)C(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)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is OZNBCMBTZBSNTG-CFQCZDIASA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-18(2,26(24)11-12-4-6-15(25-3)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+,26?/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 381.47 g/mol, XLogP of 1.51, 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)methylsulfinyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10156677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).