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

C15H20F2N6O3 — CID 129264910

IUPAC(2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(F)(F)C[C@H](C(=O)O)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1
InChIInChI=1S/C15H20F2N6O3/c1-15(16,17)7-11(14(25)26)10(13-20-22-23-21-13)6-9-2-3-12(19-8-9)18-4-5-24/h2-3,8,10-11,24H,4-7H2,1H3,(H,18,19)(H,25,26)(H,20,21,22,23)/t10-,11-/m0/s1
InChIKeyNLVAPVCCPCVWTD-QWRGUYRKSA-N
MW370.36 g/mol
LogP1.07
Rot. Bonds10

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

(2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 129264910) has the molecular formula C15H20F2N6O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID129264910
Molecular FormulaC15H20F2N6O3
Molecular Weight370.36 g/mol
Exact Mass370.16
IUPAC Name(2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(F)(F)C[C@H](C(=O)O)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1
InChIInChI=1S/C15H20F2N6O3/c1-15(16,17)7-11(14(25)26)10(13-20-22-23-21-13)6-9-2-3-12(19-8-9)18-4-5-24/h2-3,8,10-11,24H,4-7H2,1H3,(H,18,19)(H,25,26)(H,20,21,22,23)/t10-,11-/m0/s1
InChIKeyNLVAPVCCPCVWTD-QWRGUYRKSA-N
XLogP1.07
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 129264910) is (2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CC(F)(F)C[C@H](C(=O)O)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is NLVAPVCCPCVWTD-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20F2N6O3/c1-15(16,17)7-11(14(25)26)10(13-20-22-23-21-13)6-9-2-3-12(19-8-9)18-4-5-24/h2-3,8,10-11,24H,4-7H2,1H3,(H,18,19)(H,25,26)(H,20,21,22,23)/t10-,11-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 370.36 g/mol, XLogP of 1.07, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 129264910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).