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

C18H24FN3O4S — CID 67561776

IUPAC(2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccccc1CS(=O)(=O)C(C)(C)C(N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H24FN3O4S/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)27(24,25)11-12-6-4-5-7-15(12)26-3/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16?/m0/s1
InChIKeyKMWQBQMYQFTSLO-ADTLFGHVSA-N
MW397.47 g/mol
LogP1.18
Rot. Bonds6

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

(2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 67561776) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID67561776
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name(2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccccc1CS(=O)(=O)C(C)(C)C(N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C18H24FN3O4S/c1-18(2,16(21)17(23)22-10-13(19)8-14(22)9-20)27(24,25)11-12-6-4-5-7-15(12)26-3/h4-7,13-14,16H,8,10-11,21H2,1-3H3/t13-,14-,16?/m0/s1
InChIKeyKMWQBQMYQFTSLO-ADTLFGHVSA-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)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 142202104
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10270647
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119769107
4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 91424704
2-[(2-methoxyphenyl)methylsulfonyl]phenol
CID 174818780
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119876162
tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butan-2-yl]carbamate
CID 91550745
(2-methoxyphenyl)methylsulfonylcarbamic acid
CID 141426793
tert-butyl 2-amino-4-[(2-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 174446058
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
4-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 120562065
2-(2-methoxyphenyl)acetyl cyanide
CID 89033062

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 67561776) is (2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is COc1ccccc1CS(=O)(=O)C(C)(C)C(N)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is KMWQBQMYQFTSLO-ADTLFGHVSA-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)11-12-6-4-5-7-15(12)26-3/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-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-amino-3-[(2-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,4S)-1-[2-amino-3-[(2-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 67561776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).