3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid

C15H15BrN2O5 — CID 119188760

IUPAC3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
SMILESCOCc1cc(C(=O)NC(CC(=O)O)c2ccc(Br)cc2)no1
InChIInChI=1S/C15H15BrN2O5/c1-22-8-11-6-13(18-23-11)15(21)17-12(7-14(19)20)9-2-4-10(16)5-3-9/h2-6,12H,7-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyIQOLXERUVIIDKH-UHFFFAOYSA-N
MW383.20 g/mol
LogP2.53
Rot. Bonds7

About 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid

3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid (PubChem CID 119188760) has the molecular formula C15H15BrN2O5 and a molecular weight of 383.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
PubChem CID119188760
Molecular FormulaC15H15BrN2O5
Molecular Weight383.20 g/mol
Exact Mass382.02
IUPAC Name3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
SMILESCOCc1cc(C(=O)NC(CC(=O)O)c2ccc(Br)cc2)no1
InChIInChI=1S/C15H15BrN2O5/c1-22-8-11-6-13(18-23-11)15(21)17-12(7-14(19)20)9-2-4-10(16)5-3-9/h2-6,12H,7-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyIQOLXERUVIIDKH-UHFFFAOYSA-N
XLogP2.53
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-tert-butylphenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 119209956
3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]butanoic acid
CID 66158499
N-(4-bromophenyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 66158532
4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid
CID 66157136
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
4-amino-2-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxobutanoic acid
CID 66156724
2-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanedioic acid
CID 66156134
5-(methoxymethyl)-N-(3-oxobutan-2-yl)-1,2-oxazole-3-carboxamide
CID 66157357
methyl 2-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoate
CID 66156389
3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119188731
4-methoxy-2-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]butanoic acid
CID 66157132
3-[[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]methyl]pentanoic acid
CID 81066277

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid (CID 119188760) is 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid is COCc1cc(C(=O)NC(CC(=O)O)c2ccc(Br)cc2)no1.
What is the InChIKey of 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The InChIKey is IQOLXERUVIIDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O5/c1-22-8-11-6-13(18-23-11)15(21)17-12(7-14(19)20)9-2-4-10(16)5-3-9/h2-6,12H,7-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid?
3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid has a molecular weight of 383.20 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119188760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).