3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid

C14H16FN3O3 — CID 82683792

IUPAC3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Nc1ccc(F)cc1C#N)CC(=O)O
InChIInChI=1S/C14H16FN3O3/c1-2-9(5-13(19)20)8-17-14(21)18-12-4-3-11(15)6-10(12)7-16/h3-4,6,9H,2,5,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyAYAYMAPAOLVDKQ-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.32
Rot. Bonds6

About 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid

3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 82683792) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID82683792
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)Nc1ccc(F)cc1C#N)CC(=O)O
InChIInChI=1S/C14H16FN3O3/c1-2-9(5-13(19)20)8-17-14(21)18-12-4-3-11(15)6-10(12)7-16/h3-4,6,9H,2,5,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyAYAYMAPAOLVDKQ-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

Analyze 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic 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

4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
1-(2-cyano-4-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111926815
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
CID 78896423
1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111926804
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate
CID 78896128
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid (CID 82683792) is 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)Nc1ccc(F)cc1C#N)CC(=O)O.
What is the InChIKey of 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is AYAYMAPAOLVDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-2-9(5-13(19)20)8-17-14(21)18-12-4-3-11(15)6-10(12)7-16/h3-4,6,9H,2,5,8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid?
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic 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 3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 82683792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).