2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid

C12H12FNO7 — CID 4631018

IUPAC2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid
SMILESNC(Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H12FNO7/c13-12(10(17)18,11(19)20)21-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyAXIAXCQZCZMCQW-UHFFFAOYSA-N
MW301.23 g/mol
LogP-0.15
Rot. Bonds7

About 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid

2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid (PubChem CID 4631018) has the molecular formula C12H12FNO7 and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid.

Molecular Properties

Compound Name2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid
PubChem CID4631018
Molecular FormulaC12H12FNO7
Molecular Weight301.23 g/mol
Exact Mass301.06
IUPAC Name2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid
SMILESNC(Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H12FNO7/c13-12(10(17)18,11(19)20)21-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyAXIAXCQZCZMCQW-UHFFFAOYSA-N
XLogP-0.15
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 142758189
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
2-amino-3-[4-(3-fluorocyclobutyl)oxyphenyl]propanoic acid
CID 75302269
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid
CID 169025021
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid?
The IUPAC name of 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid (CID 4631018) is 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid.
What is the SMILES notation for 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid?
The canonical SMILES for 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid is NC(Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid?
The InChIKey is AXIAXCQZCZMCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO7/c13-12(10(17)18,11(19)20)21-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid?
2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid has a molecular weight of 301.23 g/mol, XLogP of -0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid is sourced from PubChem (CID 4631018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).