(2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C20H26FN5O2 — CID 118506326

IUPAC(2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCCNC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C20H26FN5O2/c1-12(2)8-17(20(27)28)16(19-23-25-26-24-19)9-13-5-6-15(18(21)10-13)14-4-3-7-22-11-14/h4-6,10,12,16-17,22H,3,7-9,11H2,1-2H3,(H,27,28)(H,23,24,25,26)/t16-,17-/m0/s1
InChIKeyHZYLHNVKEUHGPL-IRXDYDNUSA-N
MW387.46 g/mol
LogP2.79
Rot. Bonds8

About (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506326) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506326
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name(2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCCNC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C20H26FN5O2/c1-12(2)8-17(20(27)28)16(19-23-25-26-24-19)9-13-5-6-15(18(21)10-13)14-4-3-7-22-11-14/h4-6,10,12,16-17,22H,3,7-9,11H2,1-2H3,(H,27,28)(H,23,24,25,26)/t16-,17-/m0/s1
InChIKeyHZYLHNVKEUHGPL-IRXDYDNUSA-N
XLogP2.79
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506326) is (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCCNC2)c(F)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is HZYLHNVKEUHGPL-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-12(2)8-17(20(27)28)16(19-23-25-26-24-19)9-13-5-6-15(18(21)10-13)14-4-3-7-22-11-14/h4-6,10,12,16-17,22H,3,7-9,11H2,1-2H3,(H,27,28)(H,23,24,25,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).