3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

C15H19N3O3 — CID 65266203

IUPAC3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1cccc(C#N)c1)C(C)(C)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-14(2,12(19)20)15(3,4)18-13(21)17-11-7-5-6-10(8-11)9-16/h5-8H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyLPAQEEQDDFBSBJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.57
Rot. Bonds4

About 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65266203) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65266203
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1cccc(C#N)c1)C(C)(C)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-14(2,12(19)20)15(3,4)18-13(21)17-11-7-5-6-10(8-11)9-16/h5-8H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyLPAQEEQDDFBSBJ-UHFFFAOYSA-N
XLogP2.57
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
2-[(3-cyanophenyl)carbamoylamino]-2-cyclopropylbutanoic acid
CID 139384580
N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide
CID 47075829
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216900
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (CID 65266203) is 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)Nc1cccc(C#N)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is LPAQEEQDDFBSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-14(2,12(19)20)15(3,4)18-13(21)17-11-7-5-6-10(8-11)9-16/h5-8H,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).