(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid

C30H29N3O5 — CID 70027533

About (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid

(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid (PubChem CID 70027533) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
• PubChem CID: 70027533
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
• SMILES: Cc1cc(C)nc(O[C@H](C(=O)O)C(OCC(=O)NCc2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C30H29N3O5/c1-21-18-22(2)33-29(32-21)38-27(28(35)36)30(24-14-8-4-9-15-24,25-16-10-5-11-17-25)37-20-26(34)31-19-23-12-6-3-7-13-23/h3-18,27H,19-20H2,1-2H3,(H,31,34)(H,35,36)/t27-/m1/s1
• InChIKey: LRAKYUPUNBDGCL-HHHXNRCGSA-N
• XLogP: 4.20
• TPSA: 110.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid?

The IUPAC name of (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid (CID 70027533) is (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid.

What is the SMILES notation for (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid?

The canonical SMILES for (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid is Cc1cc(C)nc(O[C@H](C(=O)O)C(OCC(=O)NCc2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid?

The InChIKey is LRAKYUPUNBDGCL-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-21-18-22(2)33-29(32-21)38-27(28(35)36)30(24-14-8-4-9-15-24,25-16-10-5-11-17-25)37-20-26(34)31-19-23-12-6-3-7-13-23/h3-18,27H,19-20H2,1-2H3,(H,31,34)(H,35,36)/t27-/m1/s1.

What are the key properties of (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid?

(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid has a molecular weight of 511.58 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid is sourced from PubChem (CID 70027533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).