2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid

C16H17BrN2O5 — CID 118653843

IUPAC2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(C(=O)NC(C)(C)C(=O)O)cc2Br)on1
InChIInChI=1S/C16H17BrN2O5/c1-9-6-11(24-19-9)8-23-13-5-4-10(7-12(13)17)14(20)18-16(2,3)15(21)22/h4-7H,8H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyRVCRQXREEPVLFX-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.92
Rot. Bonds6

About 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid

2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid (PubChem CID 118653843) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid
PubChem CID118653843
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid
SMILESCc1cc(COc2ccc(C(=O)NC(C)(C)C(=O)O)cc2Br)on1
InChIInChI=1S/C16H17BrN2O5/c1-9-6-11(24-19-9)8-23-13-5-4-10(7-12(13)17)14(20)18-16(2,3)15(21)22/h4-7H,8H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyRVCRQXREEPVLFX-UHFFFAOYSA-N
XLogP2.92
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983122
[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]methanamine
CID 63044789
3-bromo-5-ethoxy-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoic acid
CID 43627107
6-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyridine-2-carboxylic acid
CID 79156655
3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 41280671
3-methyl-5-[[2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]methyl]-1,2-oxazole
CID 2192631
(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]ethanol
CID 63365820
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17199567
2-[(6-bromopyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 66463637
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79807070
5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methyl-1,2-oxazole
CID 115401922

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid (CID 118653843) is 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid is Cc1cc(COc2ccc(C(=O)NC(C)(C)C(=O)O)cc2Br)on1.
What is the InChIKey of 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid?
The InChIKey is RVCRQXREEPVLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-9-6-11(24-19-9)8-23-13-5-4-10(7-12(13)17)14(20)18-16(2,3)15(21)22/h4-7H,8H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid?
2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 397.23 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 118653843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).