(2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C19H27FN6O2 — CID 118506098

IUPAC(2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CCNCC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C19H27FN6O2/c1-12(2)9-15(19(27)28)14(18-22-24-25-23-18)10-13-3-4-17(16(20)11-13)26-7-5-21-6-8-26/h3-4,11-12,14-15,21H,5-10H2,1-2H3,(H,27,28)(H,22,23,24,25)/t14-,15-/m0/s1
InChIKeyFXDPOKCXXNQYBN-GJZGRUSLSA-N
MW390.46 g/mol
LogP1.82
Rot. Bonds8

About (2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506098) has the molecular formula C19H27FN6O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506098
Molecular FormulaC19H27FN6O2
Molecular Weight390.46 g/mol
Exact Mass390.22
IUPAC Name(2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CCNCC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C19H27FN6O2/c1-12(2)9-15(19(27)28)14(18-22-24-25-23-18)10-13-3-4-17(16(20)11-13)26-7-5-21-6-8-26/h3-4,11-12,14-15,21H,5-10H2,1-2H3,(H,27,28)(H,22,23,24,25)/t14-,15-/m0/s1
InChIKeyFXDPOKCXXNQYBN-GJZGRUSLSA-N
XLogP1.82
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506098) is (2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CCNCC2)c(F)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is FXDPOKCXXNQYBN-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27FN6O2/c1-12(2)9-15(19(27)28)14(18-22-24-25-23-18)10-13-3-4-17(16(20)11-13)26-7-5-21-6-8-26/h3-4,11-12,14-15,21H,5-10H2,1-2H3,(H,27,28)(H,22,23,24,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-(3-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 390.46 g/mol, XLogP of 1.82, 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-fluoro-4-piperazin-1-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).