(2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid

C13H16FN3O4 — CID 107826890

IUPAC(2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1ccccc1F
InChIInChI=1S/C13H16FN3O4/c1-7(8-4-2-3-5-9(8)14)16-13(21)17-10(12(19)20)6-11(15)18/h2-5,7,10H,6H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t7?,10-/m1/s1
InChIKeyCIGWCABATXTRCM-OMNKOJBGSA-N
MW297.29 g/mol
LogP0.51
Rot. Bonds6

About (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 107826890) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID107826890
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name(2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1ccccc1F
InChIInChI=1S/C13H16FN3O4/c1-7(8-4-2-3-5-9(8)14)16-13(21)17-10(12(19)20)6-11(15)18/h2-5,7,10H,6H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t7?,10-/m1/s1
InChIKeyCIGWCABATXTRCM-OMNKOJBGSA-N
XLogP0.51
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718664
2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]butanediamide
CID 81380522
(2R)-4-amino-4-oxo-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 107826189
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826866
5-[1-(2-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686419
(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826878
(2S)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718308
2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]butanoic acid
CID 81380426
3-amino-N-[1-(2-fluorophenyl)ethyl]butanamide
CID 60927923
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 16770602

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid (CID 107826890) is (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid is CC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1ccccc1F.
What is the InChIKey of (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is CIGWCABATXTRCM-OMNKOJBGSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-7(8-4-2-3-5-9(8)14)16-13(21)17-10(12(19)20)6-11(15)18/h2-5,7,10H,6H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t7?,10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 297.29 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107826890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).