(2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid

C13H15FN2O5 — CID 107821491

IUPAC(2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid
SMILESCC(Oc1cccc(F)c1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7(21-9-4-2-3-8(14)5-9)12(18)16-10(13(19)20)6-11(15)17/h2-5,7,10H,6H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/t7?,10-/m1/s1
InChIKeyYFMVWPNYSVVBIU-OMNKOJBGSA-N
MW298.27 g/mol
LogP0.04
Rot. Bonds7

About (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid (PubChem CID 107821491) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid
PubChem CID107821491
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name(2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid
SMILESCC(Oc1cccc(F)c1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7(21-9-4-2-3-8(14)5-9)12(18)16-10(13(19)20)6-11(15)17/h2-5,7,10H,6H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/t7?,10-/m1/s1
InChIKeyYFMVWPNYSVVBIU-OMNKOJBGSA-N
XLogP0.04
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
(2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-(3-fluorophenoxy)propanamide
CID 94047744
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
2-(3-fluorophenoxy)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417847
2-(3-fluorophenoxy)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61246472
(2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107833758
2-(3-fluorophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)propanamide
CID 103940911
(2R)-4-amino-2-(2-methoxypropanoylamino)-4-oxobutanoic acid
CID 107821565
4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43357173
2-(3-fluorophenoxy)-N-(2,2,2-trifluoroethoxy)propanamide
CID 81339909
(2S)-2-(3-fluorophenoxy)-N-(2-phenoxyethyl)propanamide
CID 30865784
2-(3-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 60675242

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid (CID 107821491) is (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid is CC(Oc1cccc(F)c1)C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid?
The InChIKey is YFMVWPNYSVVBIU-OMNKOJBGSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-7(21-9-4-2-3-8(14)5-9)12(18)16-10(13(19)20)6-11(15)17/h2-5,7,10H,6H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/t7?,10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid has a molecular weight of 298.27 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107821491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).