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

C17H15ClN2O5 — CID 42795783

IUPAC2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C1CC(c2ccc(Cl)o2)=NO1
InChIInChI=1S/C17H15ClN2O5/c18-15-7-6-13(24-15)11-9-14(25-20-11)16(21)19-12(17(22)23)8-10-4-2-1-3-5-10/h1-7,12,14H,8-9H2,(H,19,21)(H,22,23)
InChIKeyVMCGWYYZRVYTGU-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.24
Rot. Bonds6

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

2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 42795783) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID42795783
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C1CC(c2ccc(Cl)o2)=NO1
InChIInChI=1S/C17H15ClN2O5/c18-15-7-6-13(24-15)11-9-14(25-20-11)16(21)19-12(17(22)23)8-10-4-2-1-3-5-10/h1-7,12,14H,8-9H2,(H,19,21)(H,22,23)
InChIKeyVMCGWYYZRVYTGU-UHFFFAOYSA-N
XLogP2.24
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 78600802
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
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
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-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(5S)-N-[(2R)-1-ethylsulfonylpropan-2-yl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95322598
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
(5S)-N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7260009
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid (CID 42795783) is 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NC(=O)C1CC(c2ccc(Cl)o2)=NO1.
What is the InChIKey of 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is VMCGWYYZRVYTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-15-7-6-13(24-15)11-9-14(25-20-11)16(21)19-12(17(22)23)8-10-4-2-1-3-5-10/h1-7,12,14H,8-9H2,(H,19,21)(H,22,23).
What are the key properties of 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 362.77 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-chlorofuran-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 42795783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).