2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid

C12H12FNO6 — CID 78910308

IUPAC2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)COc1ccccc1F)C(=O)O
InChIInChI=1S/C12H12FNO6/c13-7-3-1-2-4-9(7)20-6-10(15)14-8(12(18)19)5-11(16)17/h1-4,8H,5-6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyZKYFBZZDVKZVKN-UHFFFAOYSA-N
MW285.23 g/mol
LogP0.25
Rot. Bonds7

About 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid

2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid (PubChem CID 78910308) has the molecular formula C12H12FNO6 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid
PubChem CID78910308
Molecular FormulaC12H12FNO6
Molecular Weight285.23 g/mol
Exact Mass285.06
IUPAC Name2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)COc1ccccc1F)C(=O)O
InChIInChI=1S/C12H12FNO6/c13-7-3-1-2-4-9(7)20-6-10(15)14-8(12(18)19)5-11(16)17/h1-4,8H,5-6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyZKYFBZZDVKZVKN-UHFFFAOYSA-N
XLogP0.25
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307164
2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077110
(2S)-5-amino-2-[[2-(2-fluorophenoxy)acetyl]amino]-5-oxopentanoic acid
CID 61145013
(2R)-5-amino-2-[[2-(2-fluorophenoxy)acetyl]amino]-5-oxopentanoic acid
CID 107829798
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 112732904
(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61131464
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80749171
2-(2-fluorophenoxy)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103772671
methyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methylpentanoate
CID 43404277
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 51558007

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid (CID 78910308) is 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid is O=C(O)CC(NC(=O)COc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid?
The InChIKey is ZKYFBZZDVKZVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO6/c13-7-3-1-2-4-9(7)20-6-10(15)14-8(12(18)19)5-11(16)17/h1-4,8H,5-6H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid?
2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid has a molecular weight of 285.23 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid is sourced from PubChem (CID 78910308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).