3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid

C12H15FN2O3 — CID 64894767

IUPAC3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O3/c1-7(8-3-2-4-9(13)5-8)15-12(18)10(14)6-11(16)17/h2-5,7,10H,6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyIZSOUICMNNBAPE-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.80
Rot. Bonds5

About 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid

3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 64894767) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
PubChem CID64894767
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O3/c1-7(8-3-2-4-9(13)5-8)15-12(18)10(14)6-11(16)17/h2-5,7,10H,6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyIZSOUICMNNBAPE-UHFFFAOYSA-N
XLogP0.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-[1-(3-fluorophenyl)ethylamino]-5-oxopentanoic acid
CID 64890884
(2R)-2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81364932
2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365596
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
2-amino-N-[1-(3-fluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 76897375
2-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365342
N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 81365967
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid (CID 64894767) is 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is IZSOUICMNNBAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(8-3-2-4-9(13)5-8)15-12(18)10(14)6-11(16)17/h2-5,7,10H,6,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 254.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64894767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).