2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid

C12H11BrClNO6 — CID 78910185

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)COc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C12H11BrClNO6/c13-7-3-6(14)1-2-9(7)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)
InChIKeyKTLZJQFCCZJTMX-UHFFFAOYSA-N
MW380.58 g/mol
LogP1.53
Rot. Bonds7

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid (PubChem CID 78910185) has the molecular formula C12H11BrClNO6 and a molecular weight of 380.58 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
PubChem CID78910185
Molecular FormulaC12H11BrClNO6
Molecular Weight380.58 g/mol
Exact Mass378.95
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)COc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C12H11BrClNO6/c13-7-3-6(14)1-2-9(7)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)
InChIKeyKTLZJQFCCZJTMX-UHFFFAOYSA-N
XLogP1.53
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
CID 112732923
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
CID 112732976
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]acetic acid
CID 43091937
methyl (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-hydroxypropanoate
CID 9277756
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 112732904
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]oxyacetic acid
CID 60668138
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 595733
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid
CID 22217276
2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid
CID 65441782
2-(2-bromo-4-chlorophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 4217698

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid (CID 78910185) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid is O=C(O)CC(NC(=O)COc1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid?
The InChIKey is KTLZJQFCCZJTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO6/c13-7-3-6(14)1-2-9(7)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).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid has a molecular weight of 380.58 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid is sourced from PubChem (CID 78910185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).