4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid

C12H15F6N3O5 — CID 91020951

IUPAC4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid
SMILESNC(CNC(CNC(=O)CCC(=O)O)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H15F6N3O5/c13-11(14,15)9(25)5(19)3-20-6(10(26)12(16,17)18)4-21-7(22)1-2-8(23)24/h5-6,20H,1-4,19H2,(H,21,22)(H,23,24)
InChIKeyPEWOYYACHLFELN-UHFFFAOYSA-N
MW395.26 g/mol
LogP-0.48
Rot. Bonds10

About 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid

4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid (PubChem CID 91020951) has the molecular formula C12H15F6N3O5 and a molecular weight of 395.26 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid
PubChem CID91020951
Molecular FormulaC12H15F6N3O5
Molecular Weight395.26 g/mol
Exact Mass395.09
IUPAC Name4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid
SMILESNC(CNC(CNC(=O)CCC(=O)O)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H15F6N3O5/c13-11(14,15)9(25)5(19)3-20-6(10(26)12(16,17)18)4-21-7(22)1-2-8(23)24/h5-6,20H,1-4,19H2,(H,21,22)(H,23,24)
InChIKeyPEWOYYACHLFELN-UHFFFAOYSA-N
XLogP-0.48
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-3-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylamino)-3-methyl-butyrylamino]-N-(3,3,3-trifluoro-1-methyl-2-oxo-propyl)-succinamic acid
CID 10696587
3-((1-Carbamoylpropyl)carbamoyl)propanoic acid
CID 129850692
CID 20736387
CID 20736387
(3S)-3-amino-4-oxo-4-pyrrolidin-1-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 69908140
4-{Bis[2-(2,2,2-trifluoroacetamido)ethyl]amino}-4-oxobutanoic acid
CID 71421114
4-Oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid
CID 87217763
4-(2-Aminoethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87663732
(2S)-2-[[2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]acetyl]amino]butanedioic acid
CID 88113094
4-[(2-Amino-3,3,3-trifluoropropanoyl)amino]butanoic acid
CID 123198732
4-(Methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 138533136
2,3-Bis[(2,2,2-trifluoroacetyl)amino]butanedioic acid
CID 139426591
(3S)-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-4-oxo-4-[[(2S)-4,4,4-trifluoro-3-oxobutan-2-yl]amino]butanoic acid
CID 140421203

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid (CID 91020951) is 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid is NC(CNC(CNC(=O)CCC(=O)O)C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid?
The InChIKey is PEWOYYACHLFELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6N3O5/c13-11(14,15)9(25)5(19)3-20-6(10(26)12(16,17)18)4-21-7(22)1-2-8(23)24/h5-6,20H,1-4,19H2,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid?
4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid has a molecular weight of 395.26 g/mol, XLogP of -0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91020951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).