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

C13H14FN3O3 — CID 80540878

IUPAC4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)Nc1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O3/c1-8(12(18)19)5-6-16-13(20)17-11-4-2-3-10(14)9(11)7-15/h2-4,8H,5-6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFAIMFFXDSVBUTK-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.93
Rot. Bonds5

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

4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 80540878) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID80540878
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)Nc1cccc(F)c1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O3/c1-8(12(18)19)5-6-16-13(20)17-11-4-2-3-10(14)9(11)7-15/h2-4,8H,5-6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFAIMFFXDSVBUTK-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

2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 65223662
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516
2-chloro-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580716
2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide
CID 43580760
4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540372
4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 114257694
2-chloro-N-[(2-cyano-3-fluorophenyl)carbamoyl]acetamide
CID 43580813
2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639026
1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446443
N-(2-cyano-3-fluorophenyl)-2-methylsulfonylpropanamide
CID 113234246
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid (CID 80540878) is 4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid is CC(CCNC(=O)Nc1cccc(F)c1C#N)C(=O)O.
What is the InChIKey of 4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is FAIMFFXDSVBUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-8(12(18)19)5-6-16-13(20)17-11-4-2-3-10(14)9(11)7-15/h2-4,8H,5-6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid?
4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-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-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).