4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

C12H12F2N2O4 — CID 63792431

IUPAC4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C12H12F2N2O4/c13-8-1-2-9(14)7(5-8)6-15-12(20)16-10(17)3-4-11(18)19/h1-2,5H,3-4,6H2,(H,18,19)(H2,15,16,17,20)
InChIKeyZTKVWKMCNMIRPS-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.16
Rot. Bonds5

About 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 63792431) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID63792431
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C12H12F2N2O4/c13-8-1-2-9(14)7(5-8)6-15-12(20)16-10(17)3-4-11(18)19/h1-2,5H,3-4,6H2,(H,18,19)(H2,15,16,17,20)
InChIKeyZTKVWKMCNMIRPS-UHFFFAOYSA-N
XLogP1.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
2-[(2,5-difluorophenyl)methylamino]ethylurea
CID 83111439
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
2-cyclopropyl-2-[(2,5-difluorophenyl)methylcarbamoylamino]acetic acid
CID 63792258
1-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63377776
4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000989
N-[(2,5-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 63791911
N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
CID 63795355
6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447329
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
CID 115174318
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
N,N'-bis[(2,5-difluorophenyl)methyl]-2-methylidenebutanediamide
CID 155513092

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 63792431) is 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)NCc1cc(F)ccc1F.
What is the InChIKey of 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is ZTKVWKMCNMIRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c13-8-1-2-9(14)7(5-8)6-15-12(20)16-10(17)3-4-11(18)19/h1-2,5H,3-4,6H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 286.23 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63792431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).