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

C20H29FN6O2 — CID 118506274

IUPAC(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)[C@H](Cc1ccc(CN2CCNCC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C20H29FN6O2/c1-13(2)9-17(20(28)29)16(19-23-25-26-24-19)10-14-3-4-15(18(21)11-14)12-27-7-5-22-6-8-27/h3-4,11,13,16-17,22H,5-10,12H2,1-2H3,(H,28,29)(H,23,24,25,26)/t16-,17?/m0/s1
InChIKeyQJZCYRYTKODTJP-BHWOMJMDSA-N
MW404.49 g/mol
LogP1.82
Rot. Bonds9

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

(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506274) has the molecular formula C20H29FN6O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506274
Molecular FormulaC20H29FN6O2
Molecular Weight404.49 g/mol
Exact Mass404.23
IUPAC Name(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)[C@H](Cc1ccc(CN2CCNCC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C20H29FN6O2/c1-13(2)9-17(20(28)29)16(19-23-25-26-24-19)10-14-3-4-15(18(21)11-14)12-27-7-5-22-6-8-27/h3-4,11,13,16-17,22H,5-10,12H2,1-2H3,(H,28,29)(H,23,24,25,26)/t16-,17?/m0/s1
InChIKeyQJZCYRYTKODTJP-BHWOMJMDSA-N
XLogP1.82
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
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-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506274) is (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)[C@H](Cc1ccc(CN2CCNCC2)c(F)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is QJZCYRYTKODTJP-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H29FN6O2/c1-13(2)9-17(20(28)29)16(19-23-25-26-24-19)10-14-3-4-15(18(21)11-14)12-27-7-5-22-6-8-27/h3-4,11,13,16-17,22H,5-10,12H2,1-2H3,(H,28,29)(H,23,24,25,26)/t16-,17?/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 404.49 g/mol, XLogP of 1.82, 9 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-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).