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

C24H30FN5O2 — CID 23827268

IUPAC3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C24H30FN5O2/c1-4-5-14-30-24(27-28-29-30)23(19-8-6-17(7-9-19)16(2)3)26-21(15-22(31)32)18-10-12-20(25)13-11-18/h6-13,16,21,23,26H,4-5,14-15H2,1-3H3,(H,31,32)
InChIKeySETDJACXAFGBNS-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.63
Rot. Bonds11

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

3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23827268) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23827268
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C24H30FN5O2/c1-4-5-14-30-24(27-28-29-30)23(19-8-6-17(7-9-19)16(2)3)26-21(15-22(31)32)18-10-12-20(25)13-11-18/h6-13,16,21,23,26H,4-5,14-15H2,1-3H3,(H,31,32)
InChIKeySETDJACXAFGBNS-UHFFFAOYSA-N
XLogP4.63
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.63
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)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23827268) is 3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is CCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SETDJACXAFGBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-4-5-14-30-24(27-28-29-30)23(19-8-6-17(7-9-19)16(2)3)26-21(15-22(31)32)18-10-12-20(25)13-11-18/h6-13,16,21,23,26H,4-5,14-15H2,1-3H3,(H,31,32).
What are the key properties of 3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[(1-butyltetrazol-5-yl)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 439.54 g/mol, XLogP of 4.63, 11 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)-(4-propan-2-ylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23827268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).