(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

C25H22ClN3O9 — CID 77441461

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (PubChem CID 77441461) has the molecular formula C25H22ClN3O9 and a molecular weight of 543.92 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
• PubChem CID: 77441461
• Molecular Formula: C25H22ClN3O9
• Molecular Weight: 543.92 g/mol
• Exact Mass: 543.10
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
• SMILES: Cc1oc(=O)oc1COC(=O)C(O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1
• InChI: InChI=1S/C25H22ClN3O9/c1-14-21(37-25(34)36-14)13-35-24(33)19(30)12-29(27-23(32)20-10-22(31)28-38-20)11-15-5-7-16(8-6-15)17-3-2-4-18(26)9-17/h2-10,19,30H,11-13H2,1H3,(H,27,32)(H,28,31)
• InChIKey: LSHILUYPYSDPRX-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 168.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.92
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (CID 77441461) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.

What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is Cc1oc(=O)oc1COC(=O)C(O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?

The InChIKey is LSHILUYPYSDPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O9/c1-14-21(37-25(34)36-14)13-35-24(33)19(30)12-29(27-23(32)20-10-22(31)28-38-20)11-15-5-7-16(8-6-15)17-3-2-4-18(26)9-17/h2-10,19,30H,11-13H2,1H3,(H,27,32)(H,28,31).

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate has a molecular weight of 543.92 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 77441461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).