3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C13H17BrN2O4 — CID 82859933

IUPAC3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(NC(=O)N(C)CC(C)C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(12(17)18)7-16(2)13(19)15-9-4-5-10(14)11(6-9)20-3/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXVMVGTYTOCOIBS-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.64
Rot. Bonds5

About 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 82859933) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID82859933
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(NC(=O)N(C)CC(C)C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(12(17)18)7-16(2)13(19)15-9-4-5-10(14)11(6-9)20-3/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXVMVGTYTOCOIBS-UHFFFAOYSA-N
XLogP2.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-methoxyphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859315
3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075590
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
3-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076235
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 96569550
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107622510
(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 82859069
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 65451129
3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 71857846

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 82859933) is 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is COc1cc(NC(=O)N(C)CC(C)C(=O)O)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is XVMVGTYTOCOIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(12(17)18)7-16(2)13(19)15-9-4-5-10(14)11(6-9)20-3/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82859933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).