4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid

C12H14N2O2 — CID 117049839

IUPAC4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
SMILESCC(CCN)(C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O2/c1-12(6-7-13,11(15)16)10-4-2-9(8-14)3-5-10/h2-5H,6-7,13H2,1H3,(H,15,16)
InChIKeyBLYUIKXCVFPBPT-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.25
Rot. Bonds4

About 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid

4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid (PubChem CID 117049839) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
PubChem CID117049839
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
SMILESCC(CCN)(C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O2/c1-12(6-7-13,11(15)16)10-4-2-9(8-14)3-5-10/h2-5H,6-7,13H2,1H3,(H,15,16)
InChIKeyBLYUIKXCVFPBPT-UHFFFAOYSA-N
XLogP1.25
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid?
The IUPAC name of 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid (CID 117049839) is 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid is CC(CCN)(C(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid?
The InChIKey is BLYUIKXCVFPBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(6-7-13,11(15)16)10-4-2-9(8-14)3-5-10/h2-5H,6-7,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid?
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid is sourced from PubChem (CID 117049839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).