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

C22H26FN5O2 — CID 23937090

IUPAC3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCc1ccc(C(NC(CC(=O)O)c2ccc(F)cc2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C22H26FN5O2/c1-14-5-7-16(8-6-14)20(21-25-26-27-28(21)22(2,3)4)24-18(13-19(29)30)15-9-11-17(23)12-10-15/h5-12,18,20,24H,13H2,1-4H3,(H,29,30)
InChIKeyBVZMVXOONNFWNK-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.77
Rot. Bonds7

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

3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23937090) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23937090
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCc1ccc(C(NC(CC(=O)O)c2ccc(F)cc2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C22H26FN5O2/c1-14-5-7-16(8-6-14)20(21-25-26-27-28(21)22(2,3)4)24-18(13-19(29)30)15-9-11-17(23)12-10-15/h5-12,18,20,24H,13H2,1-4H3,(H,29,30)
InChIKeyBVZMVXOONNFWNK-UHFFFAOYSA-N
XLogP3.77
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23937090) is 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is Cc1ccc(C(NC(CC(=O)O)c2ccc(F)cc2)c2nnnn2C(C)(C)C)cc1.
What is the InChIKey of 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is BVZMVXOONNFWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14-5-7-16(8-6-14)20(21-25-26-27-28(21)22(2,3)4)24-18(13-19(29)30)15-9-11-17(23)12-10-15/h5-12,18,20,24H,13H2,1-4H3,(H,29,30).
What are the key properties of 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23937090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).