3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid

C28H34ClN3O6 — CID 131635768

About 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid

3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (PubChem CID 131635768) has the molecular formula C28H34ClN3O6 and a molecular weight of 544.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
• PubChem CID: 131635768
• Molecular Formula: C28H34ClN3O6
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.21
• IUPAC Name: 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
• SMILES: COc1cc(CN(CC2CC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCN(C)C1=O
• InChI: InChI=1S/C28H34ClN3O6/c1-30-12-11-26(33)32(28(30)36)13-14-38-24-10-5-20(15-25(24)37-2)18-31(17-19-3-4-19)23(16-27(34)35)21-6-8-22(29)9-7-21/h5-10,15,19,23H,3-4,11-14,16-18H2,1-2H3,(H,34,35)
• InChIKey: POXGIQAMLTYHNG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?

The IUPAC name of 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (CID 131635768) is 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid.

What is the SMILES notation for 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?

The canonical SMILES for 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid is COc1cc(CN(CC2CC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCN(C)C1=O.

What is the InChIKey of 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?

The InChIKey is POXGIQAMLTYHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O6/c1-30-12-11-26(33)32(28(30)36)13-14-38-24-10-5-20(15-25(24)37-2)18-31(17-19-3-4-19)23(16-27(34)35)21-6-8-22(29)9-7-21/h5-10,15,19,23H,3-4,11-14,16-18H2,1-2H3,(H,34,35).

What are the key properties of 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?

3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid has a molecular weight of 544.05 g/mol, XLogP of 4.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 131635768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).