(2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

C19H28F3N3O4S — CID 174248823

IUPAC(2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(C2CCCCC2)cn1)C(F)(F)F
InChIInChI=1S/C19H28F3N3O4S/c20-19(21,22)18(28,9-11-30(24,29)10-8-15(23)17(26)27)16-7-6-14(12-25-16)13-4-2-1-3-5-13/h6-7,12-13,15,24,28H,1-5,8-11,23H2,(H,26,27)/t15-,18?,30?/m0/s1
InChIKeyIAWNZJIUPSQZES-VFQMQTJYSA-N
MW451.51 g/mol
LogP3.12
Rot. Bonds9

About (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 174248823) has the molecular formula C19H28F3N3O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID174248823
Molecular FormulaC19H28F3N3O4S
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name(2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(C2CCCCC2)cn1)C(F)(F)F
InChIInChI=1S/C19H28F3N3O4S/c20-19(21,22)18(28,9-11-30(24,29)10-8-15(23)17(26)27)16-7-6-14(12-25-16)13-4-2-1-3-5-13/h6-7,12-13,15,24,28H,1-5,8-11,23H2,(H,26,27)/t15-,18?,30?/m0/s1
InChIKeyIAWNZJIUPSQZES-VFQMQTJYSA-N
XLogP3.12
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 174248823) is (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(C2CCCCC2)cn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is IAWNZJIUPSQZES-VFQMQTJYSA-N. The full InChI is InChI=1S/C19H28F3N3O4S/c20-19(21,22)18(28,9-11-30(24,29)10-8-15(23)17(26)27)16-7-6-14(12-25-16)13-4-2-1-3-5-13/h6-7,12-13,15,24,28H,1-5,8-11,23H2,(H,26,27)/t15-,18?,30?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 451.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174248823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).