(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid

C12H11Br2NO6 — CID 112732923

IUPAC(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)COc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H11Br2NO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyZGNQENKJTQETMW-QMMMGPOBSA-N
MW425.03 g/mol
LogP1.63
Rot. Bonds7

About (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid

(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid (PubChem CID 112732923) has the molecular formula C12H11Br2NO6 and a molecular weight of 425.03 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
PubChem CID112732923
Molecular FormulaC12H11Br2NO6
Molecular Weight425.03 g/mol
Exact Mass422.90
IUPAC Name(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)COc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H11Br2NO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyZGNQENKJTQETMW-QMMMGPOBSA-N
XLogP1.63
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.03
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 112732904
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
2-[[2-(2,4-dibromophenoxy)acetyl]amino]oxyacetic acid
CID 60668042
4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 43242018
2-(2,4-dibromophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 18161002
2-(2,4-dibromophenoxy)-N-methoxyacetamide
CID 33099382
(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692919
2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 78910308
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
CID 112732976
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61137914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid (CID 112732923) is (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)COc1ccc(Br)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid?
The InChIKey is ZGNQENKJTQETMW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11Br2NO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid?
(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid has a molecular weight of 425.03 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid is sourced from PubChem (CID 112732923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).