(2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate

C18H25F3N6O5 — CID 162264025

IUPAC(2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(C)[C@H](C(=O)O)[C@H](Cc1ccc(NCCO)[nH+]c1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H24N6O3.C2HF3O2/c1-16(2,3)13(15(24)25)11(14-19-21-22-20-14)8-10-4-5-12(18-9-10)17-6-7-23;3-2(4,5)1(6)7/h4-5,9,11,13,23H,6-8H2,1-3H3,(H,17,18)(H,24,25)(H,19,20,21,22);(H,6,7)/t11-,13-;/m0./s1
InChIKeyABYJDHDAZFDHFD-JZKFLRDJSA-N
MW462.43 g/mol
LogP-0.21
Rot. Bonds8

About (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate

(2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate (PubChem CID 162264025) has the molecular formula C18H25F3N6O5 and a molecular weight of 462.43 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
PubChem CID162264025
Molecular FormulaC18H25F3N6O5
Molecular Weight462.43 g/mol
Exact Mass462.18
IUPAC Name(2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(C)[C@H](C(=O)O)[C@H](Cc1ccc(NCCO)[nH+]c1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H24N6O3.C2HF3O2/c1-16(2,3)13(15(24)25)11(14-19-21-22-20-14)8-10-4-5-12(18-9-10)17-6-7-23;3-2(4,5)1(6)7/h4-5,9,11,13,23H,6-8H2,1-3H3,(H,17,18)(H,24,25)(H,19,20,21,22);(H,6,7)/t11-,13-;/m0./s1
InChIKeyABYJDHDAZFDHFD-JZKFLRDJSA-N
XLogP-0.21
TPSA178.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate (CID 162264025) is (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate is CC(C)(C)[C@H](C(=O)O)[C@H](Cc1ccc(NCCO)[nH+]c1)c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate?
The InChIKey is ABYJDHDAZFDHFD-JZKFLRDJSA-N. The full InChI is InChI=1S/C16H24N6O3.C2HF3O2/c1-16(2,3)13(15(24)25)11(14-19-21-22-20-14)8-10-4-5-12(18-9-10)17-6-7-23;3-2(4,5)1(6)7/h4-5,9,11,13,23H,6-8H2,1-3H3,(H,17,18)(H,24,25)(H,19,20,21,22);(H,6,7)/t11-,13-;/m0./s1.
What are the key properties of (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate?
(2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate has a molecular weight of 462.43 g/mol, XLogP of -0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-1-ium-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 162264025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).