[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C22H25ClN2O4 — CID 8607943

About [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8607943) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
• PubChem CID: 8607943
• Molecular Formula: C22H25ClN2O4
• Molecular Weight: 416.91 g/mol
• Exact Mass: 416.15
• IUPAC Name: [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
• SMILES: Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)cc1C
• InChI: InChI=1S/C22H25ClN2O4/c1-12-9-14(3)18(10-13(12)2)21(27)15(4)29-20(26)11-19(25-22(24)28)16-5-7-17(23)8-6-16/h5-10,15,19H,11H2,1-4H3,(H3,24,25,28)/t15-,19-/m1/s1
• InChIKey: HUBFAMOGDGXUIQ-DNVCBOLYSA-N
• XLogP: 4.18
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

The IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8607943) is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

What is the SMILES notation for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

The canonical SMILES for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)cc1C.

What is the InChIKey of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

The InChIKey is HUBFAMOGDGXUIQ-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-12-9-14(3)18(10-13(12)2)21(27)15(4)29-20(26)11-19(25-22(24)28)16-5-7-17(23)8-6-16/h5-10,15,19H,11H2,1-4H3,(H3,24,25,28)/t15-,19-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 416.91 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8607943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).