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

C13H14FNO5 — CID 63303756

IUPAC(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C13H14FNO5/c1-20-12(17)7-10(13(18)19)15-11(16)6-8-4-2-3-5-9(8)14/h2-5,10H,6-7H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyRROSBZQQKKHMNF-JTQLQIEISA-N
MW283.25 g/mol
LogP0.50
Rot. Bonds6

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

(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63303756) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is (2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63303756
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C13H14FNO5/c1-20-12(17)7-10(13(18)19)15-11(16)6-8-4-2-3-5-9(8)14/h2-5,10H,6-7H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyRROSBZQQKKHMNF-JTQLQIEISA-N
XLogP0.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307164
2-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 61244543
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
CID 6543579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 63303756) is (2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Cc1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is RROSBZQQKKHMNF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14FNO5/c1-20-12(17)7-10(13(18)19)15-11(16)6-8-4-2-3-5-9(8)14/h2-5,10H,6-7H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 283.25 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63303756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).