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

C12H13BrN2O4 — CID 28746010

IUPAC4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(NC(=O)NC(=O)CCC(=O)O)ccc1Br
InChIInChI=1S/C12H13BrN2O4/c1-7-6-8(2-3-9(7)13)14-12(19)15-10(16)4-5-11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyDWEPUXHDYGNTEH-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.27
Rot. Bonds4

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

4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 28746010) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID28746010
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1cc(NC(=O)NC(=O)CCC(=O)O)ccc1Br
InChIInChI=1S/C12H13BrN2O4/c1-7-6-8(2-3-9(7)13)14-12(19)15-10(16)4-5-11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyDWEPUXHDYGNTEH-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-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 65435210
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 43135768
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746604
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 63334744
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
CID 82860469
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 28746010) is 4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid is Cc1cc(NC(=O)NC(=O)CCC(=O)O)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is DWEPUXHDYGNTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-7-6-8(2-3-9(7)13)14-12(19)15-10(16)4-5-11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
4-[(4-bromo-3-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-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28746010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).