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

C17H17BrN2O4 — CID 120516143

IUPAC3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid
SMILESCc1nc(C2CC2)oc1C(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O4/c1-9-15(24-17(19-9)11-2-3-11)16(23)20-13(8-14(21)22)10-4-6-12(18)7-5-10/h4-7,11,13H,2-3,8H2,1H3,(H,20,23)(H,21,22)
InChIKeyKPSJCZWCFIATOB-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.57
Rot. Bonds6

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

3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid (PubChem CID 120516143) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid
PubChem CID120516143
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid
SMILESCc1nc(C2CC2)oc1C(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O4/c1-9-15(24-17(19-9)11-2-3-11)16(23)20-13(8-14(21)22)10-4-6-12(18)7-5-10/h4-7,11,13H,2-3,8H2,1H3,(H,20,23)(H,21,22)
InChIKeyKPSJCZWCFIATOB-UHFFFAOYSA-N
XLogP3.57
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 120522817
3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]-2-phenylpropanoic acid
CID 120528887
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189892
2-cyclopropyl-N-[(1S)-1-[1-(hydroxymethyl)cyclopentyl]-2-methylpropyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 164633710
7-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]heptanoic acid
CID 120524103
3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid
CID 120516132
(3R)-3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 97209280
3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 75417900
3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119188731
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 119188760
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid (CID 120516143) is 3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid is Cc1nc(C2CC2)oc1C(=O)NC(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid?
The InChIKey is KPSJCZWCFIATOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-9-15(24-17(19-9)11-2-3-11)16(23)20-13(8-14(21)22)10-4-6-12(18)7-5-10/h4-7,11,13H,2-3,8H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid?
3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid has a molecular weight of 393.24 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120516143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).