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

C9H17F3N2O3S — CID 170769810

IUPAC(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CC[C@H](C)C(F)(F)F
InChIInChI=1S/C9H17F3N2O3S/c1-6(9(10,11)12)2-4-18(14,17)5-3-7(13)8(15)16/h6-7,14H,2-5,13H2,1H3,(H,15,16)/t6-,7-,18?/m0/s1
InChIKeyVZNHRBSALDNQOS-HSIMNORISA-N
MW290.31 g/mol
LogP1.42
Rot. Bonds7

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

(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid (PubChem CID 170769810) has the molecular formula C9H17F3N2O3S and a molecular weight of 290.31 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid
PubChem CID170769810
Molecular FormulaC9H17F3N2O3S
Molecular Weight290.31 g/mol
Exact Mass290.09
IUPAC Name(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CC[C@H](C)C(F)(F)F
InChIInChI=1S/C9H17F3N2O3S/c1-6(9(10,11)12)2-4-18(14,17)5-3-7(13)8(15)16/h6-7,14H,2-5,13H2,1H3,(H,15,16)/t6-,7-,18?/m0/s1
InChIKeyVZNHRBSALDNQOS-HSIMNORISA-N
XLogP1.42
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(4,4-difluorobutylsulfonimidoyl)butanoic acid
CID 170770456
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247278
(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 174245948
(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-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid
CID 174247584
(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 170770607
(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 170770136
(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247142
(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
CID 39869181
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 170770110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid (CID 170769810) is (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CC[C@H](C)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid?
The InChIKey is VZNHRBSALDNQOS-HSIMNORISA-N. The full InChI is InChI=1S/C9H17F3N2O3S/c1-6(9(10,11)12)2-4-18(14,17)5-3-7(13)8(15)16/h6-7,14H,2-5,13H2,1H3,(H,15,16)/t6-,7-,18?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid has a molecular weight of 290.31 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).