ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate

C16H23F3N2O4S — CID 170770512

IUPACethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
SMILES[H]N=[S@@](=O)(CC[C@H](N)C(=O)OCC)CC[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H23F3N2O4S/c1-2-25-14(22)13(20)8-10-26(21,24)11-9-15(23,16(17,18)19)12-6-4-3-5-7-12/h3-7,13,21,23H,2,8-11,20H2,1H3/t13-,15-,26+/m0/s1
InChIKeyGQOAOYPMGUKSBF-FZUWOLFOSA-N
MW396.43 g/mol
LogP2.15
Rot. Bonds9

About ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate

ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate (PubChem CID 170770512) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
PubChem CID170770512
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Nameethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
SMILES[H]N=[S@@](=O)(CC[C@H](N)C(=O)OCC)CC[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H23F3N2O4S/c1-2-25-14(22)13(20)8-10-26(21,24)11-9-15(23,16(17,18)19)12-6-4-3-5-7-12/h3-7,13,21,23H,2,8-11,20H2,1H3/t13-,15-,26+/m0/s1
InChIKeyGQOAOYPMGUKSBF-FZUWOLFOSA-N
XLogP2.15
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate with MolForge

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Related Compounds

(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid
CID 174247584
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
CID 170769786
butyl (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoate
CID 170770325
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 170770110
ethyl (2S)-2-amino-4-(butylsulfonimidoyl)butanoate
CID 170769855
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
ethyl 3-benzyl-2-fluoro-3-hydroxypentanoate
CID 79366919
2-amino-3-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pentanamide;hydrochloride
CID 119769283

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate?
The IUPAC name of ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate (CID 170770512) is ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate.
What is the SMILES notation for ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate?
The canonical SMILES for ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate is [H]N=[S@@](=O)(CC[C@H](N)C(=O)OCC)CC[C@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate?
The InChIKey is GQOAOYPMGUKSBF-FZUWOLFOSA-N. The full InChI is InChI=1S/C16H23F3N2O4S/c1-2-25-14(22)13(20)8-10-26(21,24)11-9-15(23,16(17,18)19)12-6-4-3-5-7-12/h3-7,13,21,23H,2,8-11,20H2,1H3/t13-,15-,26+/m0/s1.
What are the key properties of ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate?
ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate has a molecular weight of 396.43 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate is sourced from PubChem (CID 170770512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).