3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

C14H19BrN2O3 — CID 107576363

IUPAC3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCc1cc(NC(=O)NCC(C)(C)C(=O)O)cc(C)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-8-5-10(6-9(2)11(8)15)17-13(20)16-7-14(3,4)12(18)19/h5-6H,7H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyXRMRDHZGSWPVDK-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.30
Rot. Bonds4

About 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 107576363) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID107576363
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESCc1cc(NC(=O)NCC(C)(C)C(=O)O)cc(C)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-8-5-10(6-9(2)11(8)15)17-13(20)16-7-14(3,4)12(18)19/h5-6H,7H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyXRMRDHZGSWPVDK-UHFFFAOYSA-N
XLogP3.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 115428267
2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107576346
4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107576260
3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 104727671
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110636
N-(4-bromo-3,5-dimethylphenyl)-3,3-dimethylbutanamide
CID 107574880
2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 113308072
3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428993
3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107628841
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428375

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (CID 107576363) is 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is Cc1cc(NC(=O)NCC(C)(C)C(=O)O)cc(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is XRMRDHZGSWPVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8-5-10(6-9(2)11(8)15)17-13(20)16-7-14(3,4)12(18)19/h5-6H,7H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107576363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).