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

C15H19N3O3 — CID 115428776

IUPAC3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-15(2,13(19)20)10-17-14(21)18(3)9-12-6-4-5-11(7-12)8-16/h4-7H,9-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYQEUTBIMLMZCFQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.81
Rot. Bonds5

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

3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 115428776) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID115428776
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-15(2,13(19)20)10-17-14(21)18(3)9-12-6-4-5-11(7-12)8-16/h4-7H,9-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYQEUTBIMLMZCFQ-UHFFFAOYSA-N
XLogP1.81
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428778
2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 115428500
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839795
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55629712
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea
CID 87007525
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
CID 114291466
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
4-tert-butyl-N-[2-[(3-cyanophenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 55580099

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid (CID 115428776) is 3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid is CN(Cc1cccc(C#N)c1)C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is YQEUTBIMLMZCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,13(19)20)10-17-14(21)18(3)9-12-6-4-5-11(7-12)8-16/h4-7H,9-10H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid?
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).