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

C20H26FN5O4 — CID 23728177

IUPAC3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H26FN5O4/c1-30-18(29)12-26-20(23-24-25-26)19(14-5-3-2-4-6-14)22-16(11-17(27)28)13-7-9-15(21)10-8-13/h7-10,14,16,19,22H,2-6,11-12H2,1H3,(H,27,28)
InChIKeyIXCZQZAXRKZTIV-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.41
Rot. Bonds9

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

3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23728177) has the molecular formula C20H26FN5O4 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23728177
Molecular FormulaC20H26FN5O4
Molecular Weight419.46 g/mol
Exact Mass419.20
IUPAC Name3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOC(=O)Cn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H26FN5O4/c1-30-18(29)12-26-20(23-24-25-26)19(14-5-3-2-4-6-14)22-16(11-17(27)28)13-7-9-15(21)10-8-13/h7-10,14,16,19,22H,2-6,11-12H2,1H3,(H,27,28)
InChIKeyIXCZQZAXRKZTIV-UHFFFAOYSA-N
XLogP2.41
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.41
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-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23728177) is 3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid is COC(=O)Cn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is IXCZQZAXRKZTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O4/c1-30-18(29)12-26-20(23-24-25-26)19(14-5-3-2-4-6-14)22-16(11-17(27)28)13-7-9-15(21)10-8-13/h7-10,14,16,19,22H,2-6,11-12H2,1H3,(H,27,28).
What are the key properties of 3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 419.46 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]methyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23728177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).