2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid

C14H18BrNO3 — CID 115186061

IUPAC2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCCc1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO3/c1-3-12(14(18)19)13(17)16-7-6-10-8-11(15)5-4-9(10)2/h4-5,8,12H,3,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKOUZODCIEZHUSF-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid

2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid (PubChem CID 115186061) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
PubChem CID115186061
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCCc1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO3/c1-3-12(14(18)19)13(17)16-7-6-10-8-11(15)5-4-9(10)2/h4-5,8,12H,3,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKOUZODCIEZHUSF-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
CID 115142069
2-[(4-bromo-2-methylphenyl)carbamoyl]butanoic acid
CID 56986865
5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 115163884
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
CID 115176955
1-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189978
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-3-methylbutanamide
CID 115156460
2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid
CID 115128110
methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate
CID 115187958
2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115187003
3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 115164330

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid?
The IUPAC name of 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid (CID 115186061) is 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid?
The canonical SMILES for 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid is CCC(C(=O)O)C(=O)NCCc1cc(Br)ccc1C.
What is the InChIKey of 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid?
The InChIKey is KOUZODCIEZHUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-12(14(18)19)13(17)16-7-6-10-8-11(15)5-4-9(10)2/h4-5,8,12H,3,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid?
2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid is sourced from PubChem (CID 115186061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).