3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid

C21H28FN5O4 — CID 23795003

IUPAC3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C21H28FN5O4/c1-2-31-19(30)13-27-21(24-25-26-27)20(15-6-4-3-5-7-15)23-17(12-18(28)29)14-8-10-16(22)11-9-14/h8-11,15,17,20,23H,2-7,12-13H2,1H3,(H,28,29)
InChIKeyJUBYEMTUFFJONL-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.80
Rot. Bonds10

About 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23795003) has the molecular formula C21H28FN5O4 and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23795003
Molecular FormulaC21H28FN5O4
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C21H28FN5O4/c1-2-31-19(30)13-27-21(24-25-26-27)20(15-6-4-3-5-7-15)23-17(12-18(28)29)14-8-10-16(22)11-9-14/h8-11,15,17,20,23H,2-7,12-13H2,1H3,(H,28,29)
InChIKeyJUBYEMTUFFJONL-UHFFFAOYSA-N
XLogP2.80
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23795003) is 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid is CCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is JUBYEMTUFFJONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O4/c1-2-31-19(30)13-27-21(24-25-26-27)20(15-6-4-3-5-7-15)23-17(12-18(28)29)14-8-10-16(22)11-9-14/h8-11,15,17,20,23H,2-7,12-13H2,1H3,(H,28,29).
What are the key properties of 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 433.48 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23795003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).