(2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C15H18BrFN4O2 — CID 118505962

IUPAC(2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1cc(F)cc(Br)c1)c1nn[nH]n1
InChIInChI=1S/C15H18BrFN4O2/c1-8(2)3-13(15(22)23)12(14-18-20-21-19-14)6-9-4-10(16)7-11(17)5-9/h4-5,7-8,12-13H,3,6H2,1-2H3,(H,22,23)(H,18,19,20,21)/t12-,13-/m0/s1
InChIKeyWTOKNUJAXHGMKC-STQMWFEESA-N
MW385.24 g/mol
LogP3.17
Rot. Bonds7

About (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118505962) has the molecular formula C15H18BrFN4O2 and a molecular weight of 385.24 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118505962
Molecular FormulaC15H18BrFN4O2
Molecular Weight385.24 g/mol
Exact Mass384.06
IUPAC Name(2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1cc(F)cc(Br)c1)c1nn[nH]n1
InChIInChI=1S/C15H18BrFN4O2/c1-8(2)3-13(15(22)23)12(14-18-20-21-19-14)6-9-4-10(16)7-11(17)5-9/h4-5,7-8,12-13H,3,6H2,1-2H3,(H,22,23)(H,18,19,20,21)/t12-,13-/m0/s1
InChIKeyWTOKNUJAXHGMKC-STQMWFEESA-N
XLogP3.17
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118505962) is (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1cc(F)cc(Br)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is WTOKNUJAXHGMKC-STQMWFEESA-N. The full InChI is InChI=1S/C15H18BrFN4O2/c1-8(2)3-13(15(22)23)12(14-18-20-21-19-14)6-9-4-10(16)7-11(17)5-9/h4-5,7-8,12-13H,3,6H2,1-2H3,(H,22,23)(H,18,19,20,21)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 385.24 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118505962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).