3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid

C18H26BrNO4 — CID 163600264

IUPAC3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
SMILESCN(CC(C(=O)O)C(C)(C)c1cccc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO4/c1-17(2,3)24-16(23)20(6)11-14(15(21)22)18(4,5)12-8-7-9-13(19)10-12/h7-10,14H,11H2,1-6H3,(H,21,22)
InChIKeyGWZDMXLZQAWEET-UHFFFAOYSA-N
MW400.31 g/mol
LogP4.29
Rot. Bonds5

About 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid

3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid (PubChem CID 163600264) has the molecular formula C18H26BrNO4 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
PubChem CID163600264
Molecular FormulaC18H26BrNO4
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Name3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
SMILESCN(CC(C(=O)O)C(C)(C)c1cccc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO4/c1-17(2,3)24-16(23)20(6)11-14(15(21)22)18(4,5)12-8-7-9-13(19)10-12/h7-10,14H,11H2,1-6H3,(H,21,22)
InChIKeyGWZDMXLZQAWEET-UHFFFAOYSA-N
XLogP4.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid with MolForge

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Related Compounds

4-(4-Bromophenyl)-1-((tert-butoxy)carbonyl)piperidine-4-carboxylic acid
CID 45356721
(3S)-4-(3-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 69220341
3-(3-Bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 138039654
3-(3-Bromophenyl)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 145875944
rac-(3R,4S)-4-(4-bromophenyl)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
2-(3-(4-Bromophenyl)-1-((tert-butoxy)carbonyl)azetidin-3-yl)acetic acid
CID 98041379
1-Tert-butyl 3-methyl 3-(4-bromo-2-methylphenyl)pyrrolidine-1,3-dicarboxylate
CID 132327848
3-(4-Bromophenyl)-1-((tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 145875167
2-(3-(4-Bromophenyl)-1-((tert-butoxy)carbonyl)pyrrolidin-3-yl)acetic acid
CID 165675121
3-(3-Bromophenyl)-2-((tert-butoxycarbonyl)amino)pentanoic acid
CID 137698982
4-(3-Bromophenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid
CID 59862250
2-(4-Bromo-2-fluoro-benzyl)-3-tert-butoxycarbonylamino-propionic acid
CID 67539820

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid?
The IUPAC name of 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid (CID 163600264) is 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid is CN(CC(C(=O)O)C(C)(C)c1cccc(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid?
The InChIKey is GWZDMXLZQAWEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO4/c1-17(2,3)24-16(23)20(6)11-14(15(21)22)18(4,5)12-8-7-9-13(19)10-12/h7-10,14H,11H2,1-6H3,(H,21,22).
What are the key properties of 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid?
3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid has a molecular weight of 400.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 163600264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).