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

C13H16F2N6O2 — CID 129264897

IUPAC(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid
SMILESCC(F)(F)C[C@H](C(=O)O)[C@H](Cc1ccc(N)nc1)c1nn[nH]n1
InChIInChI=1S/C13H16F2N6O2/c1-13(14,15)5-9(12(22)23)8(11-18-20-21-19-11)4-7-2-3-10(16)17-6-7/h2-3,6,8-9H,4-5H2,1H3,(H2,16,17)(H,22,23)(H,18,19,20,21)/t8-,9-/m0/s1
InChIKeyJDVXUBNHFCUVAK-IUCAKERBSA-N
MW326.31 g/mol
LogP1.25
Rot. Bonds7

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

(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid (PubChem CID 129264897) has the molecular formula C13H16F2N6O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid
PubChem CID129264897
Molecular FormulaC13H16F2N6O2
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid
SMILESCC(F)(F)C[C@H](C(=O)O)[C@H](Cc1ccc(N)nc1)c1nn[nH]n1
InChIInChI=1S/C13H16F2N6O2/c1-13(14,15)5-9(12(22)23)8(11-18-20-21-19-11)4-7-2-3-10(16)17-6-7/h2-3,6,8-9H,4-5H2,1H3,(H2,16,17)(H,22,23)(H,18,19,20,21)/t8-,9-/m0/s1
InChIKeyJDVXUBNHFCUVAK-IUCAKERBSA-N
XLogP1.25
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-phenylpentanoic acid
CID 118499885
2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123875299
2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123776718
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
(2S)-2-[2-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129264649
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(2S)-2-[(1S)-2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506240
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
2-[(1S)-1-(2H-tetrazol-5-yl)-2-[6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]ethyl]pentanoic acid
CID 129240176
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid (CID 129264897) is (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid is CC(F)(F)C[C@H](C(=O)O)[C@H](Cc1ccc(N)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid?
The InChIKey is JDVXUBNHFCUVAK-IUCAKERBSA-N. The full InChI is InChI=1S/C13H16F2N6O2/c1-13(14,15)5-9(12(22)23)8(11-18-20-21-19-11)4-7-2-3-10(16)17-6-7/h2-3,6,8-9H,4-5H2,1H3,(H2,16,17)(H,22,23)(H,18,19,20,21)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid?
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid has a molecular weight of 326.31 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4,4-difluoropentanoic acid is sourced from PubChem (CID 129264897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).