3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid

C14H17N3O3 — CID 115428778

IUPAC3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
SMILESCN(C(=O)NCC(C)(C)C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C14H17N3O3/c1-14(2,12(18)19)9-16-13(20)17(3)11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeySUESZRCUEKKKQG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.81
Rot. Bonds4

About 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid

3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 115428778) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID115428778
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
SMILESCN(C(=O)NCC(C)(C)C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C14H17N3O3/c1-14(2,12(18)19)9-16-13(20)17(3)11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeySUESZRCUEKKKQG-UHFFFAOYSA-N
XLogP1.81
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839800
2-[2-[[(3-cyanophenyl)-methylcarbamoyl]amino]ethoxy]acetic acid
CID 79463565
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175112
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
CID 62981867
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
CID 63645997
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
2-amino-N-(3-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 79813224

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid (CID 115428778) is 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid is CN(C(=O)NCC(C)(C)C(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is SUESZRCUEKKKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,12(18)19)9-16-13(20)17(3)11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid?
3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).