[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C24H27N3O4 — CID 135831766

About [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135831766) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

• Compound Name: [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
• PubChem CID: 135831766
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
• SMILES: Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C24H27N3O4/c1-14(2)17-10-7-8-15(3)22(17)27-23(29)16(4)31-21(28)13-12-20-25-19-11-6-5-9-18(19)24(30)26-20/h5-11,14,16H,12-13H2,1-4H3,(H,27,29)(H,25,26,30)/t16-/m1/s1
• InChIKey: TWWJBYJWBNCZLT-MRXNPFEDSA-N
• XLogP: 3.86
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135831766) is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

What is the SMILES notation for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The canonical SMILES for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The InChIKey is TWWJBYJWBNCZLT-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14(2)17-10-7-8-15(3)22(17)27-23(29)16(4)31-21(28)13-12-20-25-19-11-6-5-9-18(19)24(30)26-20/h5-11,14,16H,12-13H2,1-4H3,(H,27,29)(H,25,26,30)/t16-/m1/s1.

What are the key properties of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 421.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135831766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).