(2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate

C16H21F3N6O4 — CID 129240189

IUPAC(2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N)c[nH+]1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H20N6O2.C2HF3O2/c1-8(2)5-12(14(21)22)11(13-17-19-20-18-13)6-10-4-3-9(15)7-16-10;3-2(4,5)1(6)7/h3-4,7-8,11-12H,5-6,15H2,1-2H3,(H,21,22)(H,17,18,19,20);(H,6,7)/t11-,12-;/m0./s1
InChIKeyUZGLBEONTNRMMA-FXMYHANSSA-N
MW418.38 g/mol
LogP-0.03
Rot. Bonds7

About (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate

(2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate (PubChem CID 129240189) has the molecular formula C16H21F3N6O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
PubChem CID129240189
Molecular FormulaC16H21F3N6O4
Molecular Weight418.38 g/mol
Exact Mass418.16
IUPAC Name(2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N)c[nH+]1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H20N6O2.C2HF3O2/c1-8(2)5-12(14(21)22)11(13-17-19-20-18-13)6-10-4-3-9(15)7-16-10;3-2(4,5)1(6)7/h3-4,7-8,11-12H,5-6,15H2,1-2H3,(H,21,22)(H,17,18,19,20);(H,6,7)/t11-,12-;/m0./s1
InChIKeyUZGLBEONTNRMMA-FXMYHANSSA-N
XLogP-0.03
TPSA172.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate (CID 129240189) is (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N)c[nH+]1)c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?
The InChIKey is UZGLBEONTNRMMA-FXMYHANSSA-N. The full InChI is InChI=1S/C14H20N6O2.C2HF3O2/c1-8(2)5-12(14(21)22)11(13-17-19-20-18-13)6-10-4-3-9(15)7-16-10;3-2(4,5)1(6)7/h3-4,7-8,11-12H,5-6,15H2,1-2H3,(H,21,22)(H,17,18,19,20);(H,6,7)/t11-,12-;/m0./s1.
What are the key properties of (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?
(2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate has a molecular weight of 418.38 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 129240189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).