2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid

C12H13FN2O6 — CID 44514147

IUPAC2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
SMILESNC(CC(Cc1ccc([19F])c([N+](=O)[O-])c1)C(=O)O)C(=O)O
InChIInChI=1S/C12H13FN2O6/c13-8-2-1-6(4-10(8)15(20)21)3-7(11(16)17)5-9(14)12(18)19/h1-2,4,7,9H,3,5,14H2,(H,16,17)(H,18,19)/i13+0
InChIKeyKYAHEFOBMKTIRQ-XFLZAFPTSA-N
MW300.24 g/mol
LogP0.78
Rot. Bonds7

About 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid

2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid (PubChem CID 44514147) has the molecular formula C12H13FN2O6 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid.

Molecular Properties

Compound Name2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
PubChem CID44514147
Molecular FormulaC12H13FN2O6
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
SMILESNC(CC(Cc1ccc([19F])c([N+](=O)[O-])c1)C(=O)O)C(=O)O
InChIInChI=1S/C12H13FN2O6/c13-8-2-1-6(4-10(8)15(20)21)3-7(11(16)17)5-9(14)12(18)19/h1-2,4,7,9H,3,5,14H2,(H,16,17)(H,18,19)/i13+0
InChIKeyKYAHEFOBMKTIRQ-XFLZAFPTSA-N
XLogP0.78
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 50.78
H-Bond Donors ≤ 53
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'}

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Related Compounds

4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid
CID 58240601
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CID 82255524
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
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2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
3-amino-4-(4-fluoro-3-nitrophenyl)-4-oxobutanoic acid
CID 82349104
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid?
The IUPAC name of 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid (CID 44514147) is 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid.
What is the SMILES notation for 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid?
The canonical SMILES for 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid is NC(CC(Cc1ccc([19F])c([N+](=O)[O-])c1)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid?
The InChIKey is KYAHEFOBMKTIRQ-XFLZAFPTSA-N. The full InChI is InChI=1S/C12H13FN2O6/c13-8-2-1-6(4-10(8)15(20)21)3-7(11(16)17)5-9(14)12(18)19/h1-2,4,7,9H,3,5,14H2,(H,16,17)(H,18,19)/i13+0.
What are the key properties of 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid?
2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid has a molecular weight of 300.24 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid is sourced from PubChem (CID 44514147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).