3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid

C21H24FN5O2 — CID 23877667

IUPAC3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H24FN5O2/c1-2-3-13-27-21(24-25-26-27)20(16-7-5-4-6-8-16)23-18(14-19(28)29)15-9-11-17(22)12-10-15/h4-12,18,20,23H,2-3,13-14H2,1H3,(H,28,29)
InChIKeyPHZKMPQVFGPHTR-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.51
Rot. Bonds10

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

3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23877667) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23877667
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H24FN5O2/c1-2-3-13-27-21(24-25-26-27)20(16-7-5-4-6-8-16)23-18(14-19(28)29)15-9-11-17(22)12-10-15/h4-12,18,20,23H,2-3,13-14H2,1H3,(H,28,29)
InChIKeyPHZKMPQVFGPHTR-UHFFFAOYSA-N
XLogP3.51
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.51
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)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23877667) is 3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid is CCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is PHZKMPQVFGPHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-2-3-13-27-21(24-25-26-27)20(16-7-5-4-6-8-16)23-18(14-19(28)29)15-9-11-17(22)12-10-15/h4-12,18,20,23H,2-3,13-14H2,1H3,(H,28,29).
What are the key properties of 3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[(1-butyltetrazol-5-yl)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.51, 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)-phenylmethyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23877667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).