2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid

C20H20N2O4 — CID 78600802

IUPAC2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C2=NOC(C(=O)NC(Cc3ccccc3)C(=O)O)C2)cc1
InChIInChI=1S/C20H20N2O4/c1-13-7-9-15(10-8-13)16-12-18(26-22-16)19(23)21-17(20(24)25)11-14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3,(H,21,23)(H,24,25)
InChIKeyDLQDSUWTIBGXHG-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.30
Rot. Bonds6

About 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid

2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 78600802) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID78600802
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C2=NOC(C(=O)NC(Cc3ccccc3)C(=O)O)C2)cc1
InChIInChI=1S/C20H20N2O4/c1-13-7-9-15(10-8-13)16-12-18(26-22-16)19(23)21-17(20(24)25)11-14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3,(H,21,23)(H,24,25)
InChIKeyDLQDSUWTIBGXHG-UHFFFAOYSA-N
XLogP2.30
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42816610
3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42816609
2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 42795783
3-methyl-2-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 43353871
(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 93128382
2-methoxy-3-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 106107378
3-[4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]phenyl]propanoic acid
CID 99607682
N-(2-methylpropoxy)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 115410297
N-[bis(4-methoxyphenyl)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55675627
N-(4-methyl-2-pyridinyl)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47028519
(5R)-3-phenyl-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 129360275
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid (CID 78600802) is 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid is Cc1ccc(C2=NOC(C(=O)NC(Cc3ccccc3)C(=O)O)C2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is DLQDSUWTIBGXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-7-9-15(10-8-13)16-12-18(26-22-16)19(23)21-17(20(24)25)11-14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 78600802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).