4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid

C11H12BrN3O4 — CID 61189650

IUPAC4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrN3O4/c12-6-2-1-3-7(4-6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyREBZRSALCZQEAU-UHFFFAOYSA-N
MW330.14 g/mol
LogP0.90
Rot. Bonds5

About 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid

4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 61189650) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID61189650
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrN3O4/c12-6-2-1-3-7(4-6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyREBZRSALCZQEAU-UHFFFAOYSA-N
XLogP0.90
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63715899
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
CID 107838137
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid (CID 61189650) is 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is REBZRSALCZQEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c12-6-2-1-3-7(4-6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5H2,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 330.14 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61189650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).