2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid

C21H26FNO2 — CID 67926023

IUPAC2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid
SMILESCCC(NCc1ccccc1)(C(=O)O)C(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H26FNO2/c1-4-21(20(24)25,23-14-16-8-6-5-7-9-16)19(15(2)3)17-10-12-18(22)13-11-17/h5-13,15,19,23H,4,14H2,1-3H3,(H,24,25)
InChIKeyPRAIPZREUUOJJK-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.59
Rot. Bonds8

About 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid

2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid (PubChem CID 67926023) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid
PubChem CID67926023
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid
SMILESCCC(NCc1ccccc1)(C(=O)O)C(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H26FNO2/c1-4-21(20(24)25,23-14-16-8-6-5-7-9-16)19(15(2)3)17-10-12-18(22)13-11-17/h5-13,15,19,23H,4,14H2,1-3H3,(H,24,25)
InChIKeyPRAIPZREUUOJJK-UHFFFAOYSA-N
XLogP4.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid?
The IUPAC name of 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid (CID 67926023) is 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid is CCC(NCc1ccccc1)(C(=O)O)C(c1ccc(F)cc1)C(C)C.
What is the InChIKey of 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid?
The InChIKey is PRAIPZREUUOJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-4-21(20(24)25,23-14-16-8-6-5-7-9-16)19(15(2)3)17-10-12-18(22)13-11-17/h5-13,15,19,23H,4,14H2,1-3H3,(H,24,25).
What are the key properties of 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid?
2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid has a molecular weight of 343.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-ethyl-3-(4-fluorophenyl)-4-methylpentanoic acid is sourced from PubChem (CID 67926023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).