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

C40H34F2N4O8 — CID 158190881

IUPAC(3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1cccc(F)c1.Cc1oc(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1ccccc1F
InChIInChI=1S/2C20H17FN2O4/c1-12-18(23-20(27-12)13-7-3-2-4-8-13)19(26)22-16(11-17(24)25)14-9-5-6-10-15(14)21;1-12-18(23-20(27-12)13-6-3-2-4-7-13)19(26)22-16(11-17(24)25)14-8-5-9-15(21)10-14/h2*2-10,16H,11H2,1H3,(H,22,26)(H,24,25)/t2*16-/m00/s1
InChIKeyFZSUGNYVOLBAKB-QSZVZPBDSA-N
MW736.73 g/mol
LogP7.47
Rot. Bonds12

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

(3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid (PubChem CID 158190881) has the molecular formula C40H34F2N4O8 and a molecular weight of 736.73 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
PubChem CID158190881
Molecular FormulaC40H34F2N4O8
Molecular Weight736.73 g/mol
Exact Mass736.23
IUPAC Name(3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1cccc(F)c1.Cc1oc(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1ccccc1F
InChIInChI=1S/2C20H17FN2O4/c1-12-18(23-20(27-12)13-7-3-2-4-8-13)19(26)22-16(11-17(24)25)14-9-5-6-10-15(14)21;1-12-18(23-20(27-12)13-6-3-2-4-7-13)19(26)22-16(11-17(24)25)14-8-5-9-15(21)10-14/h2*2-10,16H,11H2,1H3,(H,22,26)(H,24,25)/t2*16-/m00/s1
InChIKeyFZSUGNYVOLBAKB-QSZVZPBDSA-N
XLogP7.47
TPSA184.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 119223590
N-(2,4-difluorophenyl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 26360076
3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 71240211
5-methyl-N-[2-(2-methylpropanoylamino)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
CID 31011892
N-(4-fluorophenyl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 17393566
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 27229975
N-[2-(3-chlorophenyl)-2-hydroxyethyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 46480430
2-methyl-2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 75429021
N-(2,6-difluorophenyl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanamide
CID 110651429
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950375
N-[3H-benzimidazol-5-yl(phenyl)methyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 24627824
3-fluoro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 92711123

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid (CID 158190881) is (3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid is Cc1oc(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1cccc(F)c1.Cc1oc(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1ccccc1F.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid?
The InChIKey is FZSUGNYVOLBAKB-QSZVZPBDSA-N. The full InChI is InChI=1S/2C20H17FN2O4/c1-12-18(23-20(27-12)13-7-3-2-4-8-13)19(26)22-16(11-17(24)25)14-9-5-6-10-15(14)21;1-12-18(23-20(27-12)13-6-3-2-4-7-13)19(26)22-16(11-17(24)25)14-8-5-9-15(21)10-14/h2*2-10,16H,11H2,1H3,(H,22,26)(H,24,25)/t2*16-/m00/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid?
(3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid has a molecular weight of 736.73 g/mol, XLogP of 7.47, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid;(3S)-3-(3-fluorophenyl)-3-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 158190881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).