2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid

C12H14BrClN2O4 — CID 62480249

IUPAC2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C12H14BrClN2O4/c1-20-5-4-10(11(17)18)16-12(19)15-9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyCSQDOWIPTHTPTQ-UHFFFAOYSA-N
MW365.61 g/mol
LogP2.71
Rot. Bonds6

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

2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid (PubChem CID 62480249) has the molecular formula C12H14BrClN2O4 and a molecular weight of 365.61 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
PubChem CID62480249
Molecular FormulaC12H14BrClN2O4
Molecular Weight365.61 g/mol
Exact Mass363.98
IUPAC Name2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C12H14BrClN2O4/c1-20-5-4-10(11(17)18)16-12(19)15-9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyCSQDOWIPTHTPTQ-UHFFFAOYSA-N
XLogP2.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084242
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
2-[(2,3-dichlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480081
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62479537
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107627351
2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid (CID 62480249) is 2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)Nc1ccc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The InChIKey is CSQDOWIPTHTPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O4/c1-20-5-4-10(11(17)18)16-12(19)15-9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid?
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid has a molecular weight of 365.61 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 62480249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).