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

C13H15FN2O2 — CID 43468197

IUPAC2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-8(2)12(13(17)18)16-7-10-4-3-9(6-15)5-11(10)14/h3-5,8,12,16H,7H2,1-2H3,(H,17,18)
InChIKeyXNPBSOJZLAGPJV-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.90
Rot. Bonds5

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

2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 43468197) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid
PubChem CID43468197
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-8(2)12(13(17)18)16-7-10-4-3-9(6-15)5-11(10)14/h3-5,8,12,16H,7H2,1-2H3,(H,17,18)
InChIKeyXNPBSOJZLAGPJV-UHFFFAOYSA-N
XLogP1.90
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-butyric acid
CID 938687
2-(Benzylamino)-3-methylbutanoic acid
CID 98172
n-Benzylleucine
CID 225947
N-benzylalanine
CID 2747688
N-Benzyl-L-leucine
CID 12430917
2-(Benzylamino)-3-methylbutanoic acid hydrochloride
CID 42935508
2-(Benzylamino)propanoic acid hydrochloride
CID 42935510
(2S)-2-amino-4-[[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoic acid
CID 168280460
N-benzyl-L-alanine
CID 723764
N-benzyl-L-valine
CID 13002778
US20250268854, Example 11
CID 167496396
2-(((3-Fluorophenyl)methyl)amino)propanoic acid hydrochloride
CID 42935481

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid (CID 43468197) is 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid is CC(C)C(NCc1ccc(C#N)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is XNPBSOJZLAGPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-8(2)12(13(17)18)16-7-10-4-3-9(6-15)5-11(10)14/h3-5,8,12,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 250.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).