2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid

C13H15BrN2O5 — CID 61182556

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

About 2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid

2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid (PubChem CID 61182556) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
PubChem CID61182556
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
SMILESCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)c(Br)c1
InChIInChI=1S/C13H15BrN2O5/c1-7-2-3-9(8(14)6-7)15-13(21)16-10(12(19)20)4-5-11(17)18/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyJNUQKRRBFGKOKI-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

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Related Compounds

2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61191085
(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61189391
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid (CID 61182556) is 2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid is Cc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid?
The InChIKey is JNUQKRRBFGKOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-7-2-3-9(8(14)6-7)15-13(21)16-10(12(19)20)4-5-11(17)18/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid?
2-[(2-bromo-4-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-4-methylphenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 61182556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).