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

C13H14FN3O3 — CID 82016044

IUPAC4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1ccc(F)cc1C#N)CC(=O)O
InChIInChI=1S/C13H14FN3O3/c1-8(4-12(18)19)7-16-13(20)17-11-3-2-10(14)5-9(11)6-15/h2-3,5,8H,4,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyDHIRXVVFUFYOKD-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.93
Rot. Bonds5

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

4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 82016044) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID82016044
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1ccc(F)cc1C#N)CC(=O)O
InChIInChI=1S/C13H14FN3O3/c1-8(4-12(18)19)7-16-13(20)17-11-3-2-10(14)5-9(11)6-15/h2-3,5,8H,4,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyDHIRXVVFUFYOKD-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

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Related Compounds

3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
CID 78896423
1-(2-cyano-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 78896585
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111926804
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate
CID 78896128
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
1-(2-cyano-4-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111926815
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 82016044) is 4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)Nc1ccc(F)cc1C#N)CC(=O)O.
What is the InChIKey of 4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is DHIRXVVFUFYOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-8(4-12(18)19)7-16-13(20)17-11-3-2-10(14)5-9(11)6-15/h2-3,5,8H,4,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic 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 4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 82016044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).