(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C19H21FN6O2 — CID 118506188

IUPAC(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(-c2cnc(N)c(F)c2)c1)c1nn[nH]n1
InChIInChI=1S/C19H21FN6O2/c1-2-4-14(19(27)28)15(18-23-25-26-24-18)8-11-5-3-6-12(7-11)13-9-16(20)17(21)22-10-13/h3,5-7,9-10,14-15H,2,4,8H2,1H3,(H2,21,22)(H,27,28)(H,23,24,25,26)/t14-,15-/m0/s1
InChIKeyQLELOSKKGAWPII-GJZGRUSLSA-N
MW384.42 g/mol
LogP2.81
Rot. Bonds8

About (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506188) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506188
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(-c2cnc(N)c(F)c2)c1)c1nn[nH]n1
InChIInChI=1S/C19H21FN6O2/c1-2-4-14(19(27)28)15(18-23-25-26-24-18)8-11-5-3-6-12(7-11)13-9-16(20)17(21)22-10-13/h3,5-7,9-10,14-15H,2,4,8H2,1H3,(H2,21,22)(H,27,28)(H,23,24,25,26)/t14-,15-/m0/s1
InChIKeyQLELOSKKGAWPII-GJZGRUSLSA-N
XLogP2.81
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

(3S*,4R*)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70776904
2-[4-[[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)pyridin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 24852210
2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]cyclohexyl]acetic acid
CID 71611030
2-[4-[1-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]cyclohexyl]acetic acid
CID 89660356
2-[4-[[Ethyl-[3-[[(2-methyltetrazol-5-yl)-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexyl]acetic acid
CID 90048779
8-[[4-(4-Fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]octanoic acid
CID 118363663
7-[[4-(4-Fluorophenyl)-2-pyridinyl]-(1-methylpyrazol-3-yl)amino]heptanoic acid
CID 118363664
(2S)-2-[(1S)-2-(6-aminopyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499826
(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499840
4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499843
(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
CID 118499908
2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499931

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506188) is (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cccc(-c2cnc(N)c(F)c2)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is QLELOSKKGAWPII-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H21FN6O2/c1-2-4-14(19(27)28)15(18-23-25-26-24-18)8-11-5-3-6-12(7-11)13-9-16(20)17(21)22-10-13/h3,5-7,9-10,14-15H,2,4,8H2,1H3,(H2,21,22)(H,27,28)(H,23,24,25,26)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 384.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).