(2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid

C13H16FN3O4 — CID 107827403

IUPAC(2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCCN(C(=O)N[C@H](CC(N)=O)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FN3O4/c1-2-17(9-5-3-8(14)4-6-9)13(21)16-10(12(19)20)7-11(15)18/h3-6,10H,2,7H2,1H3,(H2,15,18)(H,16,21)(H,19,20)/t10-/m1/s1
InChIKeyPFZGQDXMPRASND-SNVBAGLBSA-N
MW297.29 g/mol
LogP0.69
Rot. Bonds6

About (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 107827403) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID107827403
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name(2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCCN(C(=O)N[C@H](CC(N)=O)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FN3O4/c1-2-17(9-5-3-8(14)4-6-9)13(21)16-10(12(19)20)7-11(15)18/h3-6,10H,2,7H2,1H3,(H2,15,18)(H,16,21)(H,19,20)/t10-/m1/s1
InChIKeyPFZGQDXMPRASND-SNVBAGLBSA-N
XLogP0.69
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-Imidazolidineacetic acid, 2,5-dioxo-1-phenyl-
CID 2913270
(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CID 135121378
2-Pyrazineacetic acid, 1-[[(4-fluorophenyl)amino]carbonothioyl]hexahydro-3-oxo-, methyl ester
CID 4887586
(2S)-2-[[(1S)-1-carboxy-5-(3-fluoroanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145982923
(2S)-2-[[(1S)-1-carboxy-5-(4-fluoro-N-methylanilino)-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145991877
1-[(4-Fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 651715
4-[(Anilinocarbonyl)amino]butanoic acid
CID 3527272
(2S)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 145948475
(S)-4-oxo-1-(o-tolylcarbamoyl)azetidine-2-carboxylic acid
CID 154734316
2-((Phenylcarbamoyl)amino)propanoic acid
CID 3854733
N-[(2-fluorophenyl)carbamoyl]-L-valine
CID 946864
(S)-2-(3-((S)-1-Carboxy-5-(3-(4-fluorophenyl)ureido)pentyl)ureido)pentanedioic Acid
CID 25194656

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid (CID 107827403) is (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid is CCN(C(=O)N[C@H](CC(N)=O)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is PFZGQDXMPRASND-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-2-17(9-5-3-8(14)4-6-9)13(21)16-10(12(19)20)7-11(15)18/h3-6,10H,2,7H2,1H3,(H2,15,18)(H,16,21)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 297.29 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107827403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).