2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid

C13H15BrN2O5 — CID 82747545

IUPAC2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
SMILESCc1ccc(Br)c(NC(=O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H15BrN2O5/c1-7-2-3-8(14)10(6-7)16-13(21)15-9(12(19)20)4-5-11(17)18/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyXLGJVPINHDWQTO-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.20
Rot. Bonds6

About 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid

2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid (PubChem CID 82747545) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
PubChem CID82747545
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
SMILESCc1ccc(Br)c(NC(=O)NC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H15BrN2O5/c1-7-2-3-8(14)10(6-7)16-13(21)15-9(12(19)20)4-5-11(17)18/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyXLGJVPINHDWQTO-UHFFFAOYSA-N
XLogP2.20
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic 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

2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
1-(2-bromo-5-methylphenyl)-3-propan-2-ylurea
CID 82706454
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid (CID 82747545) is 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid is Cc1ccc(Br)c(NC(=O)NC(CCC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid?
The InChIKey is XLGJVPINHDWQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-7-2-3-8(14)10(6-7)16-13(21)15-9(12(19)20)4-5-11(17)18/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid?
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid has a molecular weight of 359.18 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 82747545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).