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

C18H26F3N3O4S — CID 174247734

IUPAC(2S)-2-amino-4-[[3-(5-cyclopentyl-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(C2CCCC2)cn1)C(F)(F)F
InChIInChI=1S/C18H26F3N3O4S/c19-18(20,21)17(27,8-10-29(23,28)9-7-14(22)16(25)26)15-6-5-13(11-24-15)12-3-1-2-4-12/h5-6,11-12,14,23,27H,1-4,7-10,22H2,(H,25,26)/t14-,17?,29?/m0/s1
InChIKeyARZKEGYETVUZSY-MSIQZETHSA-N
MW437.48 g/mol
LogP2.73
Rot. Bonds9

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

(2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247734) has the molecular formula C18H26F3N3O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID174247734
Molecular FormulaC18H26F3N3O4S
Molecular Weight437.48 g/mol
Exact Mass437.16
IUPAC Name(2S)-2-amino-4-[[3-(5-cyclopentyl-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(C2CCCC2)cn1)C(F)(F)F
InChIInChI=1S/C18H26F3N3O4S/c19-18(20,21)17(27,8-10-29(23,28)9-7-14(22)16(25)26)15-6-5-13(11-24-15)12-3-1-2-4-12/h5-6,11-12,14,23,27H,1-4,7-10,22H2,(H,25,26)/t14-,17?,29?/m0/s1
InChIKeyARZKEGYETVUZSY-MSIQZETHSA-N
XLogP2.73
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.73
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-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 174247734) is (2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-(5-cyclopentyl-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(C2CCCC2)cn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is ARZKEGYETVUZSY-MSIQZETHSA-N. The full InChI is InChI=1S/C18H26F3N3O4S/c19-18(20,21)17(27,8-10-29(23,28)9-7-14(22)16(25)26)15-6-5-13(11-24-15)12-3-1-2-4-12/h5-6,11-12,14,23,27H,1-4,7-10,22H2,(H,25,26)/t14-,17?,29?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 437.48 g/mol, XLogP of 2.73, 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-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).