3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

C15H21BrN2O3 — CID 107576678

IUPAC3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCc1cc(Br)cc(NC(=O)NC(C)(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C15H21BrN2O3/c1-9-6-10(16)8-11(7-9)17-13(21)18-15(4,5)14(2,3)12(19)20/h6-8H,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyPGMOYJXHSSWCIP-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.77
Rot. Bonds4

About 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 107576678) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
PubChem CID107576678
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCc1cc(Br)cc(NC(=O)NC(C)(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C15H21BrN2O3/c1-9-6-10(16)8-11(7-9)17-13(21)18-15(4,5)14(2,3)12(19)20/h6-8H,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyPGMOYJXHSSWCIP-UHFFFAOYSA-N
XLogP3.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
1-tert-butyl-3-(3,5-dimethylphenyl)urea
CID 6469320
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107368616
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265962
N-(3-bromo-5-methylphenyl)-2-methoxy-2-methylpropanamide
CID 104938678
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
CID 82858703
2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 65489251
N-(3-bromo-5-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 107582673
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (CID 107576678) is 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is Cc1cc(Br)cc(NC(=O)NC(C)(C)C(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is PGMOYJXHSSWCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-9-6-10(16)8-11(7-9)17-13(21)18-15(4,5)14(2,3)12(19)20/h6-8H,1-5H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 107576678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).