(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

C16H21F3N6O4 — CID 171928355

IUPAC(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N)nc1)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
LogP1.88
Rot. Bonds7

About (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171928355) has the molecular formula C16H21F3N6O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171928355
Molecular FormulaC16H21F3N6O4
Molecular Weight418.38 g/mol
Exact Mass418.16
IUPAC Name(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N)nc1)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
XLogP1.88
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (CID 171928355) is (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
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-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 418.38 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).