5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid

C20H28BrNO6 — CID 67717072

IUPAC5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid
SMILESCc1c(CBr)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C20H28BrNO6/c1-12-14(10-21)8-13(9-15(12)16(23)24)11-22(17(25)27-19(2,3)4)18(26)28-20(5,6)7/h8-9H,10-11H2,1-7H3,(H,23,24)
InChIKeyGAZMCUQGPUXMDN-UHFFFAOYSA-N
MW458.35 g/mol
LogP5.26
Rot. Bonds4

About 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid

5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid (PubChem CID 67717072) has the molecular formula C20H28BrNO6 and a molecular weight of 458.35 g/mol. Its IUPAC name is 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid
PubChem CID67717072
Molecular FormulaC20H28BrNO6
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC Name5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid
SMILESCc1c(CBr)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C20H28BrNO6/c1-12-14(10-21)8-13(9-15(12)16(23)24)11-22(17(25)27-19(2,3)4)18(26)28-20(5,6)7/h8-9H,10-11H2,1-7H3,(H,23,24)
InChIKeyGAZMCUQGPUXMDN-UHFFFAOYSA-N
XLogP5.26
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate
CID 69080435
sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride
CID 167711420
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 150178200
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144863027
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385087
ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate
CID 59362674

Frequently Asked Questions

What is the IUPAC name of 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid?
The IUPAC name of 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid (CID 67717072) is 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid?
The canonical SMILES for 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid is Cc1c(CBr)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid?
The InChIKey is GAZMCUQGPUXMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO6/c1-12-14(10-21)8-13(9-15(12)16(23)24)11-22(17(25)27-19(2,3)4)18(26)28-20(5,6)7/h8-9H,10-11H2,1-7H3,(H,23,24).
What are the key properties of 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid?
5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid has a molecular weight of 458.35 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid is sourced from PubChem (CID 67717072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).