(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid

C20H21F6N3O3S — CID 174247060

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cncc(C(F)(F)F)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H21F6N3O3S/c21-19(22,23)15-9-14(10-29-11-15)12-1-3-13(4-2-12)16(20(24,25)26)5-7-33(28,32)8-6-17(27)18(30)31/h1-4,9-11,16-17,28H,5-8,27H2,(H,30,31)/t16?,17-,33?/m0/s1
InChIKeyNRVHTEVJQJOCMJ-VKHYWWFZSA-N
MW497.46 g/mol
LogP4.65
Rot. Bonds9

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid (PubChem CID 174247060) has the molecular formula C20H21F6N3O3S and a molecular weight of 497.46 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid
PubChem CID174247060
Molecular FormulaC20H21F6N3O3S
Molecular Weight497.46 g/mol
Exact Mass497.12
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cncc(C(F)(F)F)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H21F6N3O3S/c21-19(22,23)15-9-14(10-29-11-15)12-1-3-13(4-2-12)16(20(24,25)26)5-7-33(28,32)8-6-17(27)18(30)31/h1-4,9-11,16-17,28H,5-8,27H2,(H,30,31)/t16?,17-,33?/m0/s1
InChIKeyNRVHTEVJQJOCMJ-VKHYWWFZSA-N
XLogP4.65
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid (CID 174247060) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2cncc(C(F)(F)F)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
The InChIKey is NRVHTEVJQJOCMJ-VKHYWWFZSA-N. The full InChI is InChI=1S/C20H21F6N3O3S/c21-19(22,23)15-9-14(10-29-11-15)12-1-3-13(4-2-12)16(20(24,25)26)5-7-33(28,32)8-6-17(27)18(30)31/h1-4,9-11,16-17,28H,5-8,27H2,(H,30,31)/t16?,17-,33?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid has a molecular weight of 497.46 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).