(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid

C13H14FNO6 — CID 63307164

IUPAC(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)COc1ccccc1F)C(=O)O
InChIInChI=1S/C13H14FNO6/c1-20-12(17)6-9(13(18)19)15-11(16)7-21-10-5-3-2-4-8(10)14/h2-5,9H,6-7H2,1H3,(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyRTYRXWJSUXOIQF-VIFPVBQESA-N
MW299.25 g/mol
LogP0.34
Rot. Bonds7

About (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307164) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307164
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)COc1ccccc1F)C(=O)O
InChIInChI=1S/C13H14FNO6/c1-20-12(17)6-9(13(18)19)15-11(16)7-21-10-5-3-2-4-8(10)14/h2-5,9H,6-7H2,1H3,(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyRTYRXWJSUXOIQF-VIFPVBQESA-N
XLogP0.34
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 78910308
2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077110
methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 51558007
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
(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
methyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methylpentanoate
CID 43404277
(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61131464
2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077351
(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81287847
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
2-(2-fluorophenoxy)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 7719194

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 63307164) is (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)COc1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is RTYRXWJSUXOIQF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14FNO6/c1-20-12(17)6-9(13(18)19)15-11(16)7-21-10-5-3-2-4-8(10)14/h2-5,9H,6-7H2,1H3,(H,15,16)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 299.25 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).