4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid

C11H11BrN2O4 — CID 28746367

IUPAC4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H11BrN2O4/c12-7-2-1-3-8(6-7)13-11(18)14-9(15)4-5-10(16)17/h1-3,6H,4-5H2,(H,16,17)(H2,13,14,15,18)
InChIKeyPGTSNDYDLQEXDI-UHFFFAOYSA-N
MW315.12 g/mol
LogP1.96
Rot. Bonds4

About 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid

4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 28746367) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID28746367
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H11BrN2O4/c12-7-2-1-3-8(6-7)13-11(18)14-9(15)4-5-10(16)17/h1-3,6H,4-5H2,(H,16,17)(H2,13,14,15,18)
InChIKeyPGTSNDYDLQEXDI-UHFFFAOYSA-N
XLogP1.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61410306
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447317
(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
CID 107838137
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
4-[(3-bromophenyl)carbamoyloxy]butanoic acid
CID 154612010
4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107600967
N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2226419
6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447186

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid (CID 28746367) is 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is PGTSNDYDLQEXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c12-7-2-1-3-8(6-7)13-11(18)14-9(15)4-5-10(16)17/h1-3,6H,4-5H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid?
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 315.12 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28746367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).