2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid

C12H12BrClN2O5 — CID 104724725

IUPAC2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
SMILESCc1cc(Br)c(NC(=O)NC(CC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C12H12BrClN2O5/c1-5-2-6(13)8(3-7(5)14)15-12(21)16-9(11(19)20)4-10(17)18/h2-3,9H,4H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyCNRUDFWCEHMRRL-UHFFFAOYSA-N
MW379.59 g/mol
LogP2.46
Rot. Bonds5

About 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid

2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid (PubChem CID 104724725) has the molecular formula C12H12BrClN2O5 and a molecular weight of 379.59 g/mol. Its IUPAC name is 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
PubChem CID104724725
Molecular FormulaC12H12BrClN2O5
Molecular Weight379.59 g/mol
Exact Mass377.96
IUPAC Name2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
SMILESCc1cc(Br)c(NC(=O)NC(CC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C12H12BrClN2O5/c1-5-2-6(13)8(3-7(5)14)15-12(21)16-9(11(19)20)4-10(17)18/h2-3,9H,4H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyCNRUDFWCEHMRRL-UHFFFAOYSA-N
XLogP2.46
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104727737
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 104724720
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetic acid
CID 104724802
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid
CID 104724803
(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 107146519
(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
CID 102854450
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
N-(2-bromo-5-chloro-4-methylphenyl)-2-propylpentanamide
CID 113445559

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid?
The IUPAC name of 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid (CID 104724725) is 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid.
What is the SMILES notation for 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid?
The canonical SMILES for 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid is Cc1cc(Br)c(NC(=O)NC(CC(=O)O)C(=O)O)cc1Cl.
What is the InChIKey of 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid?
The InChIKey is CNRUDFWCEHMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O5/c1-5-2-6(13)8(3-7(5)14)15-12(21)16-9(11(19)20)4-10(17)18/h2-3,9H,4H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid?
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid has a molecular weight of 379.59 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid is sourced from PubChem (CID 104724725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).