(2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid

C13H17F3N2O4S — CID 174251098

IUPAC(2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCc1cccc(OC(F)(F)F)c1)CC[C@H](N)C(=O)O
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)22-10-3-1-2-9(8-10)4-6-23(18,21)7-5-11(17)12(19)20/h1-3,8,11,18H,4-7,17H2,(H,19,20)/t11-,23?/m0/s1
InChIKeyFWLRSFLIRNKQAS-OLECLEPYSA-N
MW354.35 g/mol
LogP1.98
Rot. Bonds8

About (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid

(2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid (PubChem CID 174251098) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid
PubChem CID174251098
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name(2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCc1cccc(OC(F)(F)F)c1)CC[C@H](N)C(=O)O
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)22-10-3-1-2-9(8-10)4-6-23(18,21)7-5-11(17)12(19)20/h1-3,8,11,18H,4-7,17H2,(H,19,20)/t11-,23?/m0/s1
InChIKeyFWLRSFLIRNKQAS-OLECLEPYSA-N
XLogP1.98
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
1-[3-(trifluoromethoxy)phenyl]hexan-3-amine
CID 64505790
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid (CID 174251098) is (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid is [H]N=S(=O)(CCc1cccc(OC(F)(F)F)c1)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid?
The InChIKey is FWLRSFLIRNKQAS-OLECLEPYSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c14-13(15,16)22-10-3-1-2-9(8-10)4-6-23(18,21)7-5-11(17)12(19)20/h1-3,8,11,18H,4-7,17H2,(H,19,20)/t11-,23?/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid has a molecular weight of 354.35 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid is sourced from PubChem (CID 174251098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).