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

C13H14FN3O3 — CID 65223662

IUPAC2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O3/c1-2-8(12(18)19)7-16-13(20)17-11-5-3-4-10(14)9(11)6-15/h3-5,8H,2,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMZCNAQOFXJIWAO-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.93
Rot. Bonds5

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

2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 65223662) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
PubChem CID65223662
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O3/c1-2-8(12(18)19)7-16-13(20)17-11-5-3-4-10(14)9(11)6-15/h3-5,8H,2,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMZCNAQOFXJIWAO-UHFFFAOYSA-N
XLogP1.93
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic 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-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80540878
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid
CID 65224623
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782
2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 65219270
2-chloro-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580716
1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446443
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
2-(aminomethyl)-N-(2-cyano-3-fluorophenyl)-4,4-dimethylpentanamide
CID 107471228
2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
CID 65219312

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid (CID 65223662) is 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1cccc(F)c1C#N)C(=O)O.
What is the InChIKey of 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is MZCNAQOFXJIWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-2-8(12(18)19)7-16-13(20)17-11-5-3-4-10(14)9(11)6-15/h3-5,8H,2,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid?
2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 279.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65223662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).