3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid

C11H12BrClN2O3 — CID 62668651

IUPAC3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C11H12BrClN2O3/c1-6(10(16)17)5-14-11(18)15-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyOEZRRIIWXUYDJA-UHFFFAOYSA-N
MW335.59 g/mol
LogP2.94
Rot. Bonds4

About 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid

3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 62668651) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID62668651
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC Name3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C11H12BrClN2O3/c1-6(10(16)17)5-14-11(18)15-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyOEZRRIIWXUYDJA-UHFFFAOYSA-N
XLogP2.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-iodophenyl)carbamoylamino]-2-methylpropanoic acid
CID 114260835
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62674288
3-[[(4-bromo-2-chlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 81069912
N-(4-bromo-2-chlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196244
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
3-[(5-bromo-2-chlorobenzoyl)amino]-2-methylpropanoic acid
CID 55105060
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid (CID 62668651) is 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid is CC(CNC(=O)Nc1ccc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is OEZRRIIWXUYDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-6(10(16)17)5-14-11(18)15-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid?
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 335.59 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62668651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).