methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate

C25H39N3O3 — CID 126722151

About methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate

methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate (PubChem CID 126722151) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate
• PubChem CID: 126722151
• Molecular Formula: C25H39N3O3
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.30
• IUPAC Name: methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate
• SMILES: COC(=O)CC(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(C)C)co2)c1
• InChI: InChI=1S/C25H39N3O3/c1-16(2)13-28(14-17(3)4)23-10-9-20(19(7)11-24(29)30-8)12-21(23)26-25-27-22(15-31-25)18(5)6/h9-10,12,15-19H,11,13-14H2,1-8H3,(H,26,27)
• InChIKey: BTBTXBMOLYKESX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate?

The IUPAC name of methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate (CID 126722151) is methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate.

What is the SMILES notation for methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate?

The canonical SMILES for methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate is COC(=O)CC(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(C)C)co2)c1.

What is the InChIKey of methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate?

The InChIKey is BTBTXBMOLYKESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-16(2)13-28(14-17(3)4)23-10-9-20(19(7)11-24(29)30-8)12-21(23)26-25-27-22(15-31-25)18(5)6/h9-10,12,15-19H,11,13-14H2,1-8H3,(H,26,27).

What are the key properties of methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate?

methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate has a molecular weight of 429.61 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate is sourced from PubChem (CID 126722151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).