[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C21H33N3O4 — CID 8996980

About [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8996980) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

• Compound Name: [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
• PubChem CID: 8996980
• Molecular Formula: C21H33N3O4
• Molecular Weight: 391.51 g/mol
• Exact Mass: 391.25
• IUPAC Name: [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
• SMILES: CC(C)NC(=O)NCc1ccc(C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C21H33N3O4/c1-13(2)23-21(27)22-12-17-8-10-18(11-9-17)20(26)28-16(7)19(25)24(14(3)4)15(5)6/h8-11,13-16H,12H2,1-7H3,(H2,22,23,27)/t16-/m1/s1
• InChIKey: OANDMQPRZOHUJU-MRXNPFEDSA-N
• XLogP: 3.08
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.51
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?

The IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8996980) is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

What is the SMILES notation for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?

The canonical SMILES for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C)cc1.

What is the InChIKey of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?

The InChIKey is OANDMQPRZOHUJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-13(2)23-21(27)22-12-17-8-10-18(11-9-17)20(26)28-16(7)19(25)24(14(3)4)15(5)6/h8-11,13-16H,12H2,1-7H3,(H2,22,23,27)/t16-/m1/s1.

What are the key properties of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 391.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8996980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).