4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

C14H15N3O4 — CID 65299927

IUPAC4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-14(2,12(19)20)7-11(18)17-13(21)16-10-5-3-9(8-15)4-6-10/h3-6H,7H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyPFBBQBMTWAIHCU-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.71
Rot. Bonds4

About 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65299927) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65299927
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-14(2,12(19)20)7-11(18)17-13(21)16-10-5-3-9(8-15)4-6-10/h3-6H,7H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyPFBBQBMTWAIHCU-UHFFFAOYSA-N
XLogP1.71
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
CID 118434535
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62822509
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate
CID 6930402
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369712
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931
ethyl (2S)-3-[(4-cyanophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoate
CID 97307855

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65299927) is 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NC(=O)Nc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is PFBBQBMTWAIHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-14(2,12(19)20)7-11(18)17-13(21)16-10-5-3-9(8-15)4-6-10/h3-6H,7H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65299927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).