2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C11H11F3N4O3 — CID 70572828

IUPAC2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN#CC(CC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(F)(F)F
InChIInChI=1S/C11H11F3N4O3/c12-11(13,14)6(3-15)1-9(19)18-8(10(20)21)2-7-4-16-5-17-7/h4-6,8H,1-2H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyLGECKAJMVJGICR-UHFFFAOYSA-N
MW304.23 g/mol
LogP0.61
Rot. Bonds6

About 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 70572828) has the molecular formula C11H11F3N4O3 and a molecular weight of 304.23 g/mol. Its IUPAC name is 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID70572828
Molecular FormulaC11H11F3N4O3
Molecular Weight304.23 g/mol
Exact Mass304.08
IUPAC Name2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN#CC(CC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(F)(F)F
InChIInChI=1S/C11H11F3N4O3/c12-11(13,14)6(3-15)1-9(19)18-8(10(20)21)2-7-4-16-5-17-7/h4-6,8H,1-2H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyLGECKAJMVJGICR-UHFFFAOYSA-N
XLogP0.61
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11379048
(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 54503753
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
2-(3-aminopentanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864243
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 129303291
(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 23642271
(2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894534
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 70572828) is 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is N#CC(CC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is LGECKAJMVJGICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3/c12-11(13,14)6(3-15)1-9(19)18-8(10(20)21)2-7-4-16-5-17-7/h4-6,8H,1-2H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 304.23 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 70572828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).