2-[(2,5-dibromobenzoyl)amino]pentanedioic acid

C12H11Br2NO5 — CID 114367907

IUPAC2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C12H11Br2NO5/c13-6-1-2-8(14)7(5-6)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeySNNQXEGVAYEXMB-UHFFFAOYSA-N
MW409.03 g/mol
LogP2.26
Rot. Bonds6

About 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid

2-[(2,5-dibromobenzoyl)amino]pentanedioic acid (PubChem CID 114367907) has the molecular formula C12H11Br2NO5 and a molecular weight of 409.03 g/mol. Its IUPAC name is 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
PubChem CID114367907
Molecular FormulaC12H11Br2NO5
Molecular Weight409.03 g/mol
Exact Mass406.90
IUPAC Name2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C12H11Br2NO5/c13-6-1-2-8(14)7(5-6)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeySNNQXEGVAYEXMB-UHFFFAOYSA-N
XLogP2.26
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.03
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
CID 61152876
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
CID 79722795
(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
2-[(5-bromo-2-hydroxybenzoyl)amino]hexanoic acid
CID 107729294
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 107821847
(2R)-2-[(5-bromo-2-hydroxybenzoyl)amino]pentanoic acid
CID 107729511
2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid
CID 43387033
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
4-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308129

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid (CID 114367907) is 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1cc(Br)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid?
The InChIKey is SNNQXEGVAYEXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO5/c13-6-1-2-8(14)7(5-6)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid?
2-[(2,5-dibromobenzoyl)amino]pentanedioic acid has a molecular weight of 409.03 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 114367907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).