3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid

C22H26FN5O2 — CID 23850801

IUPAC3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccccc1C
InChIInChI=1S/C22H26FN5O2/c1-3-4-13-28-22(25-26-27-28)21(18-8-6-5-7-15(18)2)24-19(14-20(29)30)16-9-11-17(23)12-10-16/h5-12,19,21,24H,3-4,13-14H2,1-2H3,(H,29,30)
InChIKeyOWDWHJWNIXIOMC-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.82
Rot. Bonds10

About 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23850801) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23850801
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccccc1C
InChIInChI=1S/C22H26FN5O2/c1-3-4-13-28-22(25-26-27-28)21(18-8-6-5-7-15(18)2)24-19(14-20(29)30)16-9-11-17(23)12-10-16/h5-12,19,21,24H,3-4,13-14H2,1-2H3,(H,29,30)
InChIKeyOWDWHJWNIXIOMC-UHFFFAOYSA-N
XLogP3.82
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23850801) is 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is CCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccccc1C.
What is the InChIKey of 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is OWDWHJWNIXIOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-3-4-13-28-22(25-26-27-28)21(18-8-6-5-7-15(18)2)24-19(14-20(29)30)16-9-11-17(23)12-10-16/h5-12,19,21,24H,3-4,13-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-butyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23850801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).