propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate

C21H20N4O6 — CID 55758543

IUPACpropan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cc(-c2cccnc2)on1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O6/c1-13(2)30-20(26)11-16(15-7-3-4-8-18(15)25(28)29)23-21(27)17-10-19(31-24-17)14-6-5-9-22-12-14/h3-10,12-13,16H,11H2,1-2H3,(H,23,27)
InChIKeyUXOFWNUHFBFEMX-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.46
Rot. Bonds8

About propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate

propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate (PubChem CID 55758543) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate
PubChem CID55758543
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Namepropan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cc(-c2cccnc2)on1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O6/c1-13(2)30-20(26)11-16(15-7-3-4-8-18(15)25(28)29)23-21(27)17-10-19(31-24-17)14-6-5-9-22-12-14/h3-10,12-13,16H,11H2,1-2H3,(H,23,27)
InChIKeyUXOFWNUHFBFEMX-UHFFFAOYSA-N
XLogP3.46
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 87004911
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440213
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637756
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
CID 42920453
propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate
CID 43078085
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate (CID 55758543) is propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate is CC(C)OC(=O)CC(NC(=O)c1cc(-c2cccnc2)on1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate?
The InChIKey is UXOFWNUHFBFEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-13(2)30-20(26)11-16(15-7-3-4-8-18(15)25(28)29)23-21(27)17-10-19(31-24-17)14-6-5-9-22-12-14/h3-10,12-13,16H,11H2,1-2H3,(H,23,27).
What are the key properties of propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate?
propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate has a molecular weight of 424.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate is sourced from PubChem (CID 55758543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).