2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid

C13H17BrN2O4 — CID 65323999

IUPAC2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCOc1ccc(Br)c(CNC(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,11(17)18)16-12(19)15-7-8-6-9(20-3)4-5-10(8)14/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyJJZUCTOMMQBVGC-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.12
Rot. Bonds5

About 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid

2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 65323999) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
PubChem CID65323999
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCOc1ccc(Br)c(CNC(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,11(17)18)16-12(19)15-7-8-6-9(20-3)4-5-10(8)14/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyJJZUCTOMMQBVGC-UHFFFAOYSA-N
XLogP2.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(2-bromo-5-methoxyphenyl)methyl]acetamide
CID 119297083
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid
CID 65322994
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852401
3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79624596
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-2-amine
CID 65323672
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
N-[2-[(2-bromo-5-methoxyphenyl)methylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 47328613
N-[2-(2-bromo-5-methoxyphenyl)ethyl]acetamide
CID 12626088
N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline
CID 65324147
1-[(2,5-dimethoxyphenyl)methyl]-3-(2,2-dimethylpropyl)urea
CID 110774827
2-(2-bromo-5-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 110008417

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid (CID 65323999) is 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid is COc1ccc(Br)c(CNC(=O)NC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is JJZUCTOMMQBVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(2,11(17)18)16-12(19)15-7-8-6-9(20-3)4-5-10(8)14/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid?
2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65323999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).