2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid

C12H13BrN2O5 — CID 79722795

IUPAC2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
SMILESNc1cc(Br)ccc1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c13-6-1-2-7(8(14)5-6)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4,14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKAMMOUCHBOBGID-UHFFFAOYSA-N
MW345.15 g/mol
LogP1.08
Rot. Bonds6

About 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid

2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid (PubChem CID 79722795) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
PubChem CID79722795
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
SMILESNc1cc(Br)ccc1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c13-6-1-2-7(8(14)5-6)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4,14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKAMMOUCHBOBGID-UHFFFAOYSA-N
XLogP1.08
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
CID 114367907
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909174
(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
CID 61152876
2-amino-4-bromo-N-(5-methylhexan-2-yl)benzamide
CID 79714925
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 177155034
(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 107013468
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981681
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981827
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid (CID 79722795) is 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid is Nc1cc(Br)ccc1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid?
The InChIKey is KAMMOUCHBOBGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-6-1-2-7(8(14)5-6)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4,14H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid?
2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid has a molecular weight of 345.15 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 79722795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).