2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid

C13H14BrNO5 — CID 81110365

IUPAC2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
SMILESCc1ccc(Br)c(C(=O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H14BrNO5/c1-7-2-3-9(14)8(6-7)12(18)15-10(13(19)20)4-5-11(16)17/h2-3,6,10H,4-5H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyHEVWWEOHHHIQIT-UHFFFAOYSA-N
MW344.16 g/mol
LogP1.81
Rot. Bonds6

About 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid

2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid (PubChem CID 81110365) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
PubChem CID81110365
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
SMILESCc1ccc(Br)c(C(=O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H14BrNO5/c1-7-2-3-9(14)8(6-7)12(18)15-10(13(19)20)4-5-11(16)17/h2-3,6,10H,4-5H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyHEVWWEOHHHIQIT-UHFFFAOYSA-N
XLogP1.81
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
CID 114367907
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]hexanedioic acid
CID 107831579
(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81110663
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-bromo-5-methylbenzamide
CID 81117216
2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
CID 79722795
(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
CID 61152876

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid (CID 81110365) is 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid is Cc1ccc(Br)c(C(=O)NC(CCC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid?
The InChIKey is HEVWWEOHHHIQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-7-2-3-9(14)8(6-7)12(18)15-10(13(19)20)4-5-11(16)17/h2-3,6,10H,4-5H2,1H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid?
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid has a molecular weight of 344.16 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 81110365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).