(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid

C14H17F3N6O3 — CID 118499840

IUPAC(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
SMILESO=C(O)[C@@H](CC(F)(F)F)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1
InChIInChI=1S/C14H17F3N6O3/c15-14(16,17)6-10(13(25)26)9(12-20-22-23-21-12)5-8-1-2-11(19-7-8)18-3-4-24/h1-2,7,9-10,24H,3-6H2,(H,18,19)(H,25,26)(H,20,21,22,23)/t9-,10-/m0/s1
InChIKeyAZTUOVHXQNTHBR-UWVGGRQHSA-N
MW374.32 g/mol
LogP0.98
Rot. Bonds9

About (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid

(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid (PubChem CID 118499840) has the molecular formula C14H17F3N6O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
PubChem CID118499840
Molecular FormulaC14H17F3N6O3
Molecular Weight374.32 g/mol
Exact Mass374.13
IUPAC Name(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
SMILESO=C(O)[C@@H](CC(F)(F)F)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1
InChIInChI=1S/C14H17F3N6O3/c15-14(16,17)6-10(13(25)26)9(12-20-22-23-21-12)5-8-1-2-11(19-7-8)18-3-4-24/h1-2,7,9-10,24H,3-6H2,(H,18,19)(H,25,26)(H,20,21,22,23)/t9-,10-/m0/s1
InChIKeyAZTUOVHXQNTHBR-UWVGGRQHSA-N
XLogP0.98
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid?
The IUPAC name of (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid (CID 118499840) is (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid is O=C(O)[C@@H](CC(F)(F)F)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid?
The InChIKey is AZTUOVHXQNTHBR-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H17F3N6O3/c15-14(16,17)6-10(13(25)26)9(12-20-22-23-21-12)5-8-1-2-11(19-7-8)18-3-4-24/h1-2,7,9-10,24H,3-6H2,(H,18,19)(H,25,26)(H,20,21,22,23)/t9-,10-/m0/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid?
(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid has a molecular weight of 374.32 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid is sourced from PubChem (CID 118499840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).