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

C19H14BrFN2O4 — CID 97259318

IUPAC(3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)on1)c1cccc(Br)c1
InChIInChI=1S/C19H14BrFN2O4/c20-13-3-1-2-12(8-13)15(10-18(24)25)22-19(26)16-9-17(27-23-16)11-4-6-14(21)7-5-11/h1-9,15H,10H2,(H,22,26)(H,24,25)/t15-/m0/s1
InChIKeyVWLWQWJAOCAIPN-HNNXBMFYSA-N
MW433.23 g/mol
LogP4.19
Rot. Bonds6

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

(3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid (PubChem CID 97259318) has the molecular formula C19H14BrFN2O4 and a molecular weight of 433.23 g/mol. Its IUPAC name is (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
PubChem CID97259318
Molecular FormulaC19H14BrFN2O4
Molecular Weight433.23 g/mol
Exact Mass432.01
IUPAC Name(3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)on1)c1cccc(Br)c1
InChIInChI=1S/C19H14BrFN2O4/c20-13-3-1-2-12(8-13)15(10-18(24)25)22-19(26)16-9-17(27-23-16)11-4-6-14(21)7-5-11/h1-9,15H,10H2,(H,22,26)(H,24,25)/t15-/m0/s1
InChIKeyVWLWQWJAOCAIPN-HNNXBMFYSA-N
XLogP4.19
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
N-[(2S)-butan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 41098446
5-(4-fluorophenyl)-N-pentan-2-yl-1,2-oxazole-3-carboxamide
CID 133149974
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 110281714
(3R)-3-(3-bromophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 97233805
5-phenyl-N-[1-phenyl-2-(triazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 121176253
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 100633806
N-[1-(3-bromophenyl)ethyl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 55599574
5-(4-fluorophenyl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,2-oxazole-3-carboxamide
CID 146090228
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 50754415

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid (CID 97259318) is (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)on1)c1cccc(Br)c1.
What is the InChIKey of (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The InChIKey is VWLWQWJAOCAIPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14BrFN2O4/c20-13-3-1-2-12(8-13)15(10-18(24)25)22-19(26)16-9-17(27-23-16)11-4-6-14(21)7-5-11/h1-9,15H,10H2,(H,22,26)(H,24,25)/t15-/m0/s1.
What are the key properties of (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid?
(3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid has a molecular weight of 433.23 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromophenyl)-3-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 97259318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).