5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid

C14H16FN3O3 — CID 104686878

IUPAC5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C14H16FN3O3/c1-9(13(19)20)3-2-6-17-14(21)18-12-5-4-11(15)7-10(12)8-16/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyJEZWHWHOFKSNIA-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.32
Rot. Bonds6

About 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid

5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 104686878) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
PubChem CID104686878
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C14H16FN3O3/c1-9(13(19)20)3-2-6-17-14(21)18-12-5-4-11(15)7-10(12)8-16/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyJEZWHWHOFKSNIA-UHFFFAOYSA-N
XLogP2.32
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic 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

1-p-Tolylcarbamoyl-piperidine-3-carboxylic acid
CID 3153620
3-[(2-Methylphenyl)carbamoylamino]propanoic acid
CID 28510811
N-{[3-(trifluoromethyl)phenyl]carbamoyl}-L-leucine
CID 663892
(S)-1-(o-tolylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28510125
(2S,3R)-2-(3-(2-fluorophenyl)ureido)-3-methylpentanoic acid
CID 16405314
(S)-2-[3-(2-Ethyl-phenyl)-ureido]-3-methyl-butyric acid
CID 939654
(S)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid
CID 942821
(S)-2-[3-(2-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 9551726
N-(4-cyanophenyl)-N'-(2-carboxyethyl)urea
CID 3018502
1-((3-Methylphenyl)carbamoyl)piperidine-3-carboxylic acid
CID 16772900
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 941527
N-{[2-(trifluoromethyl)phenyl]carbamoyl}-L-valine
CID 942799

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid (CID 104686878) is 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid is CC(CCCNC(=O)Nc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is JEZWHWHOFKSNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-9(13(19)20)3-2-6-17-14(21)18-12-5-4-11(15)7-10(12)8-16/h4-5,7,9H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid?
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid has a molecular weight of 293.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).