(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid

C15H23FN2O3S — CID 174245948

IUPAC(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(C)c1ccccc1F
InChIInChI=1S/C15H23FN2O3S/c1-15(2,11-5-3-4-6-12(11)16)8-10-22(18,21)9-7-13(17)14(19)20/h3-6,13,18H,7-10,17H2,1-2H3,(H,19,20)/t13-,22?/m0/s1
InChIKeyVGHTVPRWQORTOI-JHAYDQECSA-N
MW330.42 g/mol
LogP2.34
Rot. Bonds8

About (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid (PubChem CID 174245948) has the molecular formula C15H23FN2O3S and a molecular weight of 330.42 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid
PubChem CID174245948
Molecular FormulaC15H23FN2O3S
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(C)c1ccccc1F
InChIInChI=1S/C15H23FN2O3S/c1-15(2,11-5-3-4-6-12(11)16)8-10-22(18,21)9-7-13(17)14(19)20/h3-6,13,18H,7-10,17H2,1-2H3,(H,19,20)/t13-,22?/m0/s1
InChIKeyVGHTVPRWQORTOI-JHAYDQECSA-N
XLogP2.34
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid
CID 170770577
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 170770110
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid
CID 174247584
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 170769810
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
CID 168879912
(2S)-2-amino-4-(3,3,4,4,4-pentafluorobutylsulfonimidoyl)butanoic acid
CID 168879929
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247278
(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 170770607
ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
CID 170770512
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
CID 174247125
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
CID 174247190
2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid (CID 174245948) is (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(C)c1ccccc1F.
What is the InChIKey of (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid?
The InChIKey is VGHTVPRWQORTOI-JHAYDQECSA-N. The full InChI is InChI=1S/C15H23FN2O3S/c1-15(2,11-5-3-4-6-12(11)16)8-10-22(18,21)9-7-13(17)14(19)20/h3-6,13,18H,7-10,17H2,1-2H3,(H,19,20)/t13-,22?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid has a molecular weight of 330.42 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174245948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).