[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C21H24ClN3O4 — CID 8609312

About [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8609312) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

• Compound Name: [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
• PubChem CID: 8609312
• Molecular Formula: C21H24ClN3O4
• Molecular Weight: 417.89 g/mol
• Exact Mass: 417.15
• IUPAC Name: [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
• SMILES: Cc1ccccc1CN(C)C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H24ClN3O4/c1-14-5-3-4-6-16(14)12-25(2)19(26)13-29-20(27)11-18(24-21(23)28)15-7-9-17(22)10-8-15/h3-10,18H,11-13H2,1-2H3,(H3,23,24,28)/t18-/m1/s1
• InChIKey: NEHSMCVYVSLXBS-GOSISDBHSA-N
• XLogP: 2.95
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.89
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

The IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8609312) is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

What is the SMILES notation for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

The canonical SMILES for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is Cc1ccccc1CN(C)C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1.

What is the InChIKey of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

The InChIKey is NEHSMCVYVSLXBS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-14-5-3-4-6-16(14)12-25(2)19(26)13-29-20(27)11-18(24-21(23)28)15-7-9-17(22)10-8-15/h3-10,18H,11-13H2,1-2H3,(H3,23,24,28)/t18-/m1/s1.

What are the key properties of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 417.89 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8609312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).