(2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid

C8H16F2N2O3S — CID 170770456

IUPAC(2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid
SMILES[H]N=S(=O)(CCCC(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H16F2N2O3S/c9-7(10)2-1-4-16(12,15)5-3-6(11)8(13)14/h6-7,12H,1-5,11H2,(H,13,14)/t6-,16?/m0/s1
InChIKeyMSROYZMAJQIMEE-AIUXZDRISA-N
MW258.29 g/mol
LogP0.88
Rot. Bonds8

About (2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid

(2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid (PubChem CID 170770456) has the molecular formula C8H16F2N2O3S and a molecular weight of 258.29 g/mol. Its IUPAC name is (2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid
PubChem CID170770456
Molecular FormulaC8H16F2N2O3S
Molecular Weight258.29 g/mol
Exact Mass258.08
IUPAC Name(2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid
SMILES[H]N=S(=O)(CCCC(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H16F2N2O3S/c9-7(10)2-1-4-16(12,15)5-3-6(11)8(13)14/h6-7,12H,1-5,11H2,(H,13,14)/t6-,16?/m0/s1
InChIKeyMSROYZMAJQIMEE-AIUXZDRISA-N
XLogP0.88
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid
CID 170770363
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
ethyl (2S)-2-amino-4-(butylsulfonimidoyl)butanoate
CID 170769855
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate
CID 131850163
(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate
CID 175762973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid (CID 170770456) is (2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid is [H]N=S(=O)(CCCC(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid?
The InChIKey is MSROYZMAJQIMEE-AIUXZDRISA-N. The full InChI is InChI=1S/C8H16F2N2O3S/c9-7(10)2-1-4-16(12,15)5-3-6(11)8(13)14/h6-7,12H,1-5,11H2,(H,13,14)/t6-,16?/m0/s1.
What are the key properties of (2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid?
(2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid has a molecular weight of 258.29 g/mol, XLogP of 0.88, 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-(4,4-difluorobutylsulfonimidoyl)butanoic acid is sourced from PubChem (CID 170770456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).