5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid

C12H14FNO3 — CID 159454907

IUPAC5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid
SMILESNCC(=O)CC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO3/c13-11-4-2-1-3-8(11)5-9(12(16)17)6-10(15)7-14/h1-4,9H,5-7,14H2,(H,16,17)
InChIKeyXNEKWVLTDDYGAR-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.99
Rot. Bonds6

About 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid

5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid (PubChem CID 159454907) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid
PubChem CID159454907
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid
SMILESNCC(=O)CC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO3/c13-11-4-2-1-3-8(11)5-9(12(16)17)6-10(15)7-14/h1-4,9H,5-7,14H2,(H,16,17)
InChIKeyXNEKWVLTDDYGAR-UHFFFAOYSA-N
XLogP0.99
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673449
(5S)-5-amino-2-[(2-fluorophenyl)methyl]-6-methyl-4-oxoheptanoic acid
CID 158593850
2-[(2-fluorophenyl)methyl]-5-hydroxypentanoic acid
CID 79419065
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
CID 19604203
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
CID 104680993
2-[(2-fluorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794221
2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid
CID 114473256

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid?
The IUPAC name of 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid (CID 159454907) is 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid is NCC(=O)CC(Cc1ccccc1F)C(=O)O.
What is the InChIKey of 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid?
The InChIKey is XNEKWVLTDDYGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-11-4-2-1-3-8(11)5-9(12(16)17)6-10(15)7-14/h1-4,9H,5-7,14H2,(H,16,17).
What are the key properties of 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid?
5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid has a molecular weight of 239.25 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid is sourced from PubChem (CID 159454907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).