2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid

C14H16BrN3O3 — CID 82698311

IUPAC2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)Nc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C14H16BrN3O3/c1-3-14(2,12(19)20)8-17-13(21)18-11-5-4-10(15)6-9(11)7-16/h4-6H,3,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyFZBFRUKVSQMZTQ-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.94
Rot. Bonds5

About 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid

2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid (PubChem CID 82698311) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
PubChem CID82698311
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)Nc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C14H16BrN3O3/c1-3-14(2,12(19)20)8-17-13(21)18-11-5-4-10(15)6-9(11)7-16/h4-6H,3,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyFZBFRUKVSQMZTQ-UHFFFAOYSA-N
XLogP2.94
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-cyanophenyl)carbamoylamino]acetic acid
CID 82704504
2-amino-N-(4-bromo-2-cyanophenyl)-2-methylpropanamide
CID 82707939
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
N-(4-bromo-2-cyanophenyl)-2-methoxy-2-methylpropanamide
CID 103020238
2-amino-N-(4-bromo-2-cyanophenyl)-2-phenylpropanamide
CID 82695441
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
N-(4-bromo-2-cyanophenyl)-3,4,4-trimethylpentanamide
CID 82707700
N-(4-bromo-2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602644
2-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430757
2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide
CID 82708770
4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 82698190
(2R)-4-amino-2-[(4-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828653

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid (CID 82698311) is 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid is CCC(C)(CNC(=O)Nc1ccc(Br)cc1C#N)C(=O)O.
What is the InChIKey of 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid?
The InChIKey is FZBFRUKVSQMZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-3-14(2,12(19)20)8-17-13(21)18-11-5-4-10(15)6-9(11)7-16/h4-6H,3,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid?
2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-2-cyanophenyl)carbamoylamino]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 82698311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).