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

C38H30F2N4O8 — CID 44533272

IUPAC(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccc(F)cc2)no1.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1conc1-c1ccc(F)cc1
InChIInChI=1S/2C19H15FN2O4/c20-14-8-6-13(7-9-14)17-15(11-26-22-17)18(23)21-16(19(24)25)10-12-4-2-1-3-5-12;20-14-8-6-13(7-9-14)15-11-17(26-22-15)18(23)21-16(19(24)25)10-12-4-2-1-3-5-12/h2*1-9,11,16H,10H2,(H,21,23)(H,24,25)/t2*16-/m00/s1
InChIKeyYQTMWBSZWMSYND-QSZVZPBDSA-N
MW708.67 g/mol
LogP5.81
Rot. Bonds12

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

(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 44533272) has the molecular formula C38H30F2N4O8 and a molecular weight of 708.67 g/mol. Its IUPAC name is (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID44533272
Molecular FormulaC38H30F2N4O8
Molecular Weight708.67 g/mol
Exact Mass708.20
IUPAC Name(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccc(F)cc2)no1.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1conc1-c1ccc(F)cc1
InChIInChI=1S/2C19H15FN2O4/c20-14-8-6-13(7-9-14)17-15(11-26-22-17)18(23)21-16(19(24)25)10-12-4-2-1-3-5-12;20-14-8-6-13(7-9-14)15-11-17(26-22-15)18(23)21-16(19(24)25)10-12-4-2-1-3-5-12/h2*1-9,11,16H,10H2,(H,21,23)(H,24,25)/t2*16-/m00/s1
InChIKeyYQTMWBSZWMSYND-QSZVZPBDSA-N
XLogP5.81
TPSA184.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid (CID 44533272) is (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccc(F)cc2)no1.O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1conc1-c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is YQTMWBSZWMSYND-QSZVZPBDSA-N. The full InChI is InChI=1S/2C19H15FN2O4/c20-14-8-6-13(7-9-14)17-15(11-26-22-17)18(23)21-16(19(24)25)10-12-4-2-1-3-5-12;20-14-8-6-13(7-9-14)15-11-17(26-22-15)18(23)21-16(19(24)25)10-12-4-2-1-3-5-12/h2*1-9,11,16H,10H2,(H,21,23)(H,24,25)/t2*16-/m00/s1.
What are the key properties of (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 708.67 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 44533272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).