3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid

C19H20FN5O3 — CID 175585852

IUPAC3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)cc2F)n1
InChIInChI=1S/C19H20FN5O3/c20-17-11-15(28-9-8-13-4-2-1-3-5-13)6-7-16(17)19-22-24-25(23-19)12-14(21)10-18(26)27/h1-7,11,14H,8-10,12,21H2,(H,26,27)
InChIKeyPQCOANOZOUQJCS-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.90
Rot. Bonds9

About 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid

3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 175585852) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid
PubChem CID175585852
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)cc2F)n1
InChIInChI=1S/C19H20FN5O3/c20-17-11-15(28-9-8-13-4-2-1-3-5-13)6-7-16(17)19-22-24-25(23-19)12-14(21)10-18(26)27/h1-7,11,14H,8-10,12,21H2,(H,26,27)
InChIKeyPQCOANOZOUQJCS-UHFFFAOYSA-N
XLogP1.90
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid (CID 175585852) is 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid is NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)cc2F)n1.
What is the InChIKey of 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is PQCOANOZOUQJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c20-17-11-15(28-9-8-13-4-2-1-3-5-13)6-7-16(17)19-22-24-25(23-19)12-14(21)10-18(26)27/h1-7,11,14H,8-10,12,21H2,(H,26,27).
What are the key properties of 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 385.40 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[2-fluoro-4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 175585852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).