4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid

C11H12F3N3O4 — CID 114608621

IUPAC4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)c1cccn1CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)5-17-3-1-2-7(17)9(19)16-6(10(20)21)4-8(15)18/h1-3,6H,4-5H2,(H2,15,18)(H,16,19)(H,20,21)
InChIKeyOBZGDISALBGKES-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.11
Rot. Bonds6

About 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid

4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid (PubChem CID 114608621) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
PubChem CID114608621
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)c1cccn1CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)5-17-3-1-2-7(17)9(19)16-6(10(20)21)4-8(15)18/h1-3,6H,4-5H2,(H2,15,18)(H,16,19)(H,20,21)
InChIKeyOBZGDISALBGKES-UHFFFAOYSA-N
XLogP0.11
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
CID 114608686
(2S)-5-amino-2-[(1-ethylpyrrole-2-carbonyl)amino]-5-oxopentanoic acid
CID 61143350
2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608949
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106353019
N-[(2R)-1-hydroxybutan-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 104940018
5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid
CID 114609112
N-(1-hydroxy-4-methylpentan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609506
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106120552
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
4-amino-2-(1,2-oxazole-5-carbonylamino)-4-oxobutanoic acid
CID 43209858
(2R)-4-amino-2-[(1-methylpyrazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821158

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid (CID 114608621) is 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid is NC(=O)CC(NC(=O)c1cccn1CC(F)(F)F)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid?
The InChIKey is OBZGDISALBGKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c12-11(13,14)5-17-3-1-2-7(17)9(19)16-6(10(20)21)4-8(15)18/h1-3,6H,4-5H2,(H2,15,18)(H,16,19)(H,20,21).
What are the key properties of 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid?
4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid has a molecular weight of 307.23 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 114608621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).