(2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate

C16H21F3N6O4 — CID 129240199

IUPAC(2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-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)[nH+]c1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H20N6O2.C2HF3O2/c1-8(2)5-11(14(21)22)10(13-17-19-20-18-13)6-9-3-4-12(15)16-7-9;3-2(4,5)1(6)7/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,15,16)(H,21,22)(H,17,18,19,20);(H,6,7)/t10-,11-;/m0./s1
InChIKeyPMOOARWGDNQWKI-ACMTZBLWSA-N
MW418.38 g/mol
LogP-0.03
Rot. Bonds7

About (2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate

(2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate (PubChem CID 129240199) has the molecular formula C16H21F3N6O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
PubChem CID129240199
Molecular FormulaC16H21F3N6O4
Molecular Weight418.38 g/mol
Exact Mass418.16
IUPAC Name(2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-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)[nH+]c1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H20N6O2.C2HF3O2/c1-8(2)5-11(14(21)22)10(13-17-19-20-18-13)6-9-3-4-12(15)16-7-9;3-2(4,5)1(6)7/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,15,16)(H,21,22)(H,17,18,19,20);(H,6,7)/t10-,11-;/m0./s1
InChIKeyPMOOARWGDNQWKI-ACMTZBLWSA-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-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of (2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate (CID 129240199) is (2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-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)[nH+]c1)c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?
The InChIKey is PMOOARWGDNQWKI-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H20N6O2.C2HF3O2/c1-8(2)5-11(14(21)22)10(13-17-19-20-18-13)6-9-3-4-12(15)16-7-9;3-2(4,5)1(6)7/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,15,16)(H,21,22)(H,17,18,19,20);(H,6,7)/t10-,11-;/m0./s1.
What are the key properties of (2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?
(2S)-2-[(1S)-2-(6-aminopyridin-1-ium-3-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-(6-aminopyridin-1-ium-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 129240199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).