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

C24H28FN5O2 — CID 23986697

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCc1ccccc1C(NC(CC(=O)O)c1ccc(F)cc1)c1nnnn1C1CCCCC1
InChIInChI=1S/C24H28FN5O2/c1-16-7-5-6-10-20(16)23(24-27-28-29-30(24)19-8-3-2-4-9-19)26-21(15-22(31)32)17-11-13-18(25)14-12-17/h5-7,10-14,19,21,23,26H,2-4,8-9,15H2,1H3,(H,31,32)
InChIKeyCIHULOVRVYYSBD-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.52
Rot. Bonds8

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

3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23986697) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23986697
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCc1ccccc1C(NC(CC(=O)O)c1ccc(F)cc1)c1nnnn1C1CCCCC1
InChIInChI=1S/C24H28FN5O2/c1-16-7-5-6-10-20(16)23(24-27-28-29-30(24)19-8-3-2-4-9-19)26-21(15-22(31)32)17-11-13-18(25)14-12-17/h5-7,10-14,19,21,23,26H,2-4,8-9,15H2,1H3,(H,31,32)
InChIKeyCIHULOVRVYYSBD-UHFFFAOYSA-N
XLogP4.52
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23986697) is 3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is Cc1ccccc1C(NC(CC(=O)O)c1ccc(F)cc1)c1nnnn1C1CCCCC1.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is CIHULOVRVYYSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-16-7-5-6-10-20(16)23(24-27-28-29-30(24)19-8-3-2-4-9-19)26-21(15-22(31)32)17-11-13-18(25)14-12-17/h5-7,10-14,19,21,23,26H,2-4,8-9,15H2,1H3,(H,31,32).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 437.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)-(2-methylphenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23986697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).