2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid

C15H19N3O3 — CID 62301210

IUPAC2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)Nc1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-9-15(2,13(19)20)18-14(21)17-12-6-4-11(5-7-12)8-10-16/h4-7H,3,8-9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWDEPHDZYNMWSMN-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.52
Rot. Bonds6

About 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid

2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid (PubChem CID 62301210) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid
PubChem CID62301210
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)Nc1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-9-15(2,13(19)20)18-14(21)17-12-6-4-11(5-7-12)8-10-16/h4-7H,3,8-9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWDEPHDZYNMWSMN-UHFFFAOYSA-N
XLogP2.52
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 43619154
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 79186574
2-[(4-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
CID 61182733
2-[(4-ethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798274
2-cyano-N-[4-(cyanomethyl)phenyl]-2-propylpentanamide
CID 62303424
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 62812916
N-[4-(cyanomethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62832358
2-methyl-2-[(4-propylphenyl)carbamoylamino]propanoic acid
CID 61265165
2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
CID 62301370
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
1-tert-butyl-3-(4-propylphenyl)urea
CID 113218267
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid (CID 62301210) is 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)Nc1ccc(CC#N)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid?
The InChIKey is WDEPHDZYNMWSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-9-15(2,13(19)20)18-14(21)17-12-6-4-11(5-7-12)8-10-16/h4-7H,3,8-9H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid?
2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid has a molecular weight of 289.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 62301210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).