3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid

C11H11F2N3O4 — CID 64897236

IUPAC3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
SMILESNC(=O)c1cc(NC(=O)C(N)CC(=O)O)c(F)cc1F
InChIInChI=1S/C11H11F2N3O4/c12-5-2-6(13)8(1-4(5)10(15)19)16-11(20)7(14)3-9(17)18/h1-2,7H,3,14H2,(H2,15,19)(H,16,20)(H,17,18)
InChIKeyOXHGZSSPKDQWGY-UHFFFAOYSA-N
MW287.22 g/mol
LogP-0.20
Rot. Bonds5

About 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid

3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid (PubChem CID 64897236) has the molecular formula C11H11F2N3O4 and a molecular weight of 287.22 g/mol. Its IUPAC name is 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
PubChem CID64897236
Molecular FormulaC11H11F2N3O4
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC Name3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
SMILESNC(=O)c1cc(NC(=O)C(N)CC(=O)O)c(F)cc1F
InChIInChI=1S/C11H11F2N3O4/c12-5-2-6(13)8(1-4(5)10(15)19)16-11(20)7(14)3-9(17)18/h1-2,7H,3,14H2,(H2,15,19)(H,16,20)(H,17,18)
InChIKeyOXHGZSSPKDQWGY-UHFFFAOYSA-N
XLogP-0.20
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,4-difluorobenzamide
CID 61155996
4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
CID 54868061
3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid
CID 64895277
5-(5-carbamoyl-2,4-difluoroanilino)-5-oxopentanoic acid
CID 60942030
5-[(2-aminoacetyl)amino]-2,4-difluorobenzamide
CID 43699282
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
CID 107568719
3-amino-4-(3,5-difluoroanilino)-4-oxobutanoic acid
CID 64896445
5-(5-aminohexanoylamino)-2,4-difluorobenzamide
CID 82848894
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
CID 103513190
2-amino-N-(4-chloro-2-fluorophenyl)butanediamide
CID 54928613
(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 70293663
5-(but-2-enoylamino)-2,4-difluorobenzamide
CID 78952252

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid (CID 64897236) is 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid is NC(=O)c1cc(NC(=O)C(N)CC(=O)O)c(F)cc1F.
What is the InChIKey of 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid?
The InChIKey is OXHGZSSPKDQWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O4/c12-5-2-6(13)8(1-4(5)10(15)19)16-11(20)7(14)3-9(17)18/h1-2,7H,3,14H2,(H2,15,19)(H,16,20)(H,17,18).
What are the key properties of 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid?
3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid has a molecular weight of 287.22 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64897236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).