2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid

C13H14N2O3 — CID 75482420

IUPAC2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cccc(CC#N)c1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-13(2,12(17)18)15-11(16)10-5-3-4-9(8-10)6-7-14/h3-5,8H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGAZWFEYBPRQIQU-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.35
Rot. Bonds4

About 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid

2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid (PubChem CID 75482420) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid
PubChem CID75482420
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cccc(CC#N)c1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-13(2,12(17)18)15-11(16)10-5-3-4-9(8-10)6-7-14/h3-5,8H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGAZWFEYBPRQIQU-UHFFFAOYSA-N
XLogP1.35
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyanomethyl)-N-methylbenzamide
CID 69441046
3-(cyanomethyl)benzohydrazide
CID 68715824
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
3-(cyanomethyl)-N-propylbenzamide
CID 82178980
2-[(3-bromobenzoyl)amino]-2-methylpropanoic acid
CID 61262617
3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
3-(cyanomethyl)-N-(3,5-dimethylphenyl)benzamide
CID 82179559
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907
3-(cyanomethyl)-N-cyclopentylbenzamide
CID 82178994
3-(cyanomethyl)-N-(4-methoxyphenyl)benzamide
CID 82179539
3-(cyanomethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 82179015

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid (CID 75482420) is 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1cccc(CC#N)c1)C(=O)O.
What is the InChIKey of 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid?
The InChIKey is GAZWFEYBPRQIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,12(17)18)15-11(16)10-5-3-4-9(8-10)6-7-14/h3-5,8H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid?
2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 75482420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).