(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid

C13H18F3N3O4S — CID 174248380

IUPAC(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccccn1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O4S/c14-13(15,16)12(22,10-3-1-2-6-19-10)5-8-24(18,23)7-4-9(17)11(20)21/h1-3,6,9,18,22H,4-5,7-8,17H2,(H,20,21)/t9-,12?,24?/m0/s1
InChIKeySUCCZNXCHKVGRH-BPVIGFQQSA-N
MW369.37 g/mol
LogP1.07
Rot. Bonds8

About (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid (PubChem CID 174248380) has the molecular formula C13H18F3N3O4S and a molecular weight of 369.37 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid
PubChem CID174248380
Molecular FormulaC13H18F3N3O4S
Molecular Weight369.37 g/mol
Exact Mass369.10
IUPAC Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccccn1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O4S/c14-13(15,16)12(22,10-3-1-2-6-19-10)5-8-24(18,23)7-4-9(17)11(20)21/h1-3,6,9,18,22H,4-5,7-8,17H2,(H,20,21)/t9-,12?,24?/m0/s1
InChIKeySUCCZNXCHKVGRH-BPVIGFQQSA-N
XLogP1.07
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.07
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-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid (CID 174248380) is (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccccn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid?
The InChIKey is SUCCZNXCHKVGRH-BPVIGFQQSA-N. The full InChI is InChI=1S/C13H18F3N3O4S/c14-13(15,16)12(22,10-3-1-2-6-19-10)5-8-24(18,23)7-4-9(17)11(20)21/h1-3,6,9,18,22H,4-5,7-8,17H2,(H,20,21)/t9-,12?,24?/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid has a molecular weight of 369.37 g/mol, XLogP of 1.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174248380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).