4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid

C13H15FN2O5 — CID 58240601

IUPAC4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid
SMILESCC(=O)C(N)CC(Cc1ccc([18F])c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7(17)11(15)6-9(13(18)19)4-8-2-3-10(14)12(5-8)16(20)21/h2-3,5,9,11H,4,6,15H2,1H3,(H,18,19)/i14-1
InChIKeyDKWXALQHSSJRTA-UMSOTBISSA-N
MW297.27 g/mol
LogP1.28
Rot. Bonds7

About 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid

4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid (PubChem CID 58240601) has the molecular formula C13H15FN2O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid
PubChem CID58240601
Molecular FormulaC13H15FN2O5
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid
SMILESCC(=O)C(N)CC(Cc1ccc([18F])c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7(17)11(15)6-9(13(18)19)4-8-2-3-10(14)12(5-8)16(20)21/h2-3,5,9,11H,4,6,15H2,1H3,(H,18,19)/i14-1
InChIKeyDKWXALQHSSJRTA-UMSOTBISSA-N
XLogP1.28
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
CID 44514147
4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
CID 82255524
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
CID 170879876
4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene
CID 82255130
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid
CID 82349104
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid?
The IUPAC name of 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid (CID 58240601) is 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid.
What is the SMILES notation for 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid?
The canonical SMILES for 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid is CC(=O)C(N)CC(Cc1ccc([18F])c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid?
The InChIKey is DKWXALQHSSJRTA-UMSOTBISSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-7(17)11(15)6-9(13(18)19)4-8-2-3-10(14)12(5-8)16(20)21/h2-3,5,9,11H,4,6,15H2,1H3,(H,18,19)/i14-1.
What are the key properties of 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid?
4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid is sourced from PubChem (CID 58240601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).