(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid

C13H17F3N2O5S — CID 170769832

IUPAC(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)CCC(O)(c1ccccn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H17F3N2O5S/c14-13(15,16)12(21,10-3-1-2-6-18-10)5-8-24(22,23)7-4-9(17)11(19)20/h1-3,6,9,21H,4-5,7-8,17H2,(H,19,20)/t9-,12?/m0/s1
InChIKeyWAUWKHROESYHQN-QHGLUPRGSA-N
MW370.35 g/mol
LogP0.44
Rot. Bonds8

About (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid

(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid (PubChem CID 170769832) has the molecular formula C13H17F3N2O5S and a molecular weight of 370.35 g/mol. Its IUPAC name is (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid
PubChem CID170769832
Molecular FormulaC13H17F3N2O5S
Molecular Weight370.35 g/mol
Exact Mass370.08
IUPAC Name(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)CCC(O)(c1ccccn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H17F3N2O5S/c14-13(15,16)12(21,10-3-1-2-6-18-10)5-8-24(22,23)7-4-9(17)11(19)20/h1-3,6,9,21H,4-5,7-8,17H2,(H,19,20)/t9-,12?/m0/s1
InChIKeyWAUWKHROESYHQN-QHGLUPRGSA-N
XLogP0.44
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 50.44
H-Bond Donors ≤ 53
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)sulfonylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid (CID 170769832) is (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid is N[C@@H](CCS(=O)(=O)CCC(O)(c1ccccn1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid?
The InChIKey is WAUWKHROESYHQN-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H17F3N2O5S/c14-13(15,16)12(21,10-3-1-2-6-18-10)5-8-24(22,23)7-4-9(17)11(19)20/h1-3,6,9,21H,4-5,7-8,17H2,(H,19,20)/t9-,12?/m0/s1.
What are the key properties of (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid?
(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-2-ylbutyl)sulfonylbutanoic acid has a molecular weight of 370.35 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 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)sulfonylbutanoic acid is sourced from PubChem (CID 170769832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).