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

C13H17BrN2O3 — CID 107576596

IUPAC3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCc1cc(Br)cc(NC(=O)NC(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-7-4-10(14)6-11(5-7)16-13(19)15-9(3)8(2)12(17)18/h4-6,8-9H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWKZMGVPSTQDHLJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.99
Rot. Bonds4

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

3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 107576596) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID107576596
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCc1cc(Br)cc(NC(=O)NC(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-7-4-10(14)6-11(5-7)16-13(19)15-9(3)8(2)12(17)18/h4-6,8-9H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWKZMGVPSTQDHLJ-UHFFFAOYSA-N
XLogP2.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576590
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 104780142
1-(3,5-dimethylphenyl)-3-propan-2-ylurea
CID 4054179
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111476035
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid (CID 107576596) is 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid is Cc1cc(Br)cc(NC(=O)NC(C)C(C)C(=O)O)c1.
What is the InChIKey of 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is WKZMGVPSTQDHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-7-4-10(14)6-11(5-7)16-13(19)15-9(3)8(2)12(17)18/h4-6,8-9H,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.99, 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-methylbutanoic acid is sourced from PubChem (CID 107576596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).