2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid

C12H12BrClN2O5 — CID 107614603

IUPAC2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Nc1ccc(Br)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H12BrClN2O5/c13-7-2-1-6(5-8(7)14)15-12(21)16-9(11(19)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyZSIJHARYCCIYHT-UHFFFAOYSA-N
MW379.59 g/mol
LogP2.54
Rot. Bonds6

About 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid

2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid (PubChem CID 107614603) has the molecular formula C12H12BrClN2O5 and a molecular weight of 379.59 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
PubChem CID107614603
Molecular FormulaC12H12BrClN2O5
Molecular Weight379.59 g/mol
Exact Mass377.96
IUPAC Name2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Nc1ccc(Br)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H12BrClN2O5/c13-7-2-1-6(5-8(7)14)15-12(21)16-9(11(19)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyZSIJHARYCCIYHT-UHFFFAOYSA-N
XLogP2.54
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841614
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
CID 107838137
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
2-[(4-bromophenyl)carbamoylamino]octanedioic acid
CID 91541031

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid (CID 107614603) is 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)Nc1ccc(Br)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid?
The InChIKey is ZSIJHARYCCIYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O5/c13-7-2-1-6(5-8(7)14)15-12(21)16-9(11(19)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid?
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid has a molecular weight of 379.59 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 107614603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).