4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid

C12H13BrN2O4 — CID 107584192

IUPAC4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(Br)cc(NC(=O)NC(=O)CCC(=O)O)c1
InChIInChI=1S/C12H13BrN2O4/c1-7-4-8(13)6-9(5-7)14-12(19)15-10(16)2-3-11(17)18/h4-6H,2-3H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyYRJZJECOJLXVND-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.27
Rot. Bonds4

About 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid

4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107584192) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107584192
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(Br)cc(NC(=O)NC(=O)CCC(=O)O)c1
InChIInChI=1S/C12H13BrN2O4/c1-7-4-8(13)6-9(5-7)14-12(19)15-10(16)2-3-11(17)18/h4-6H,2-3H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyYRJZJECOJLXVND-UHFFFAOYSA-N
XLogP2.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064
4-(3-bromo-5-methylanilino)butanoic acid
CID 107583188
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
N-(3-bromo-5-methylphenyl)-4,4,4-trifluorobutanamide
CID 104938592
4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 28746271
1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea
CID 84527152
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 107584192) is 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid is Cc1cc(Br)cc(NC(=O)NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is YRJZJECOJLXVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-7-4-8(13)6-9(5-7)14-12(19)15-10(16)2-3-11(17)18/h4-6H,2-3H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 329.15 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107584192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).