2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid

C21H24FNO4 — CID 22144009

IUPAC2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H24FNO4/c1-13(2)11-18(20(24)25)23-19(21(26)27)12-14-3-5-15(6-4-14)16-7-9-17(22)10-8-16/h3-10,13,18-19,23H,11-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFXJKRPPGHMHNPX-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.58
Rot. Bonds9

About 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid

2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22144009) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid
PubChem CID22144009
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H24FNO4/c1-13(2)11-18(20(24)25)23-19(21(26)27)12-14-3-5-15(6-4-14)16-7-9-17(22)10-8-16/h3-10,13,18-19,23H,11-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFXJKRPPGHMHNPX-UHFFFAOYSA-N
XLogP3.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid (CID 22144009) is 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is FXJKRPPGHMHNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-13(2)11-18(20(24)25)23-19(21(26)27)12-14-3-5-15(6-4-14)16-7-9-17(22)10-8-16/h3-10,13,18-19,23H,11-12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 373.42 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22144009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).