(3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid

C25H35N3O4 — CID 146422379

About (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid

(3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid (PubChem CID 146422379) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
• PubChem CID: 146422379
• Molecular Formula: C25H35N3O4
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.26
• IUPAC Name: (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
• SMILES: CCOc1ncc(Nc2cc([C@H](CC)CC(=O)O)ccc2[C@H](CC)C2CCOCC2)cn1
• InChI: InChI=1S/C25H35N3O4/c1-4-17(14-24(29)30)19-7-8-22(21(5-2)18-9-11-31-12-10-18)23(13-19)28-20-15-26-25(27-16-20)32-6-3/h7-8,13,15-18,21,28H,4-6,9-12,14H2,1-3H3,(H,29,30)/t17-,21-/m1/s1
• InChIKey: LLPBFCSEVCUGMN-DYESRHJHSA-N
• XLogP: 5.51
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid?

The IUPAC name of (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid (CID 146422379) is (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid.

What is the SMILES notation for (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid?

The canonical SMILES for (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid is CCOc1ncc(Nc2cc([C@H](CC)CC(=O)O)ccc2[C@H](CC)C2CCOCC2)cn1.

What is the InChIKey of (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid?

The InChIKey is LLPBFCSEVCUGMN-DYESRHJHSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-4-17(14-24(29)30)19-7-8-22(21(5-2)18-9-11-31-12-10-18)23(13-19)28-20-15-26-25(27-16-20)32-6-3/h7-8,13,15-18,21,28H,4-6,9-12,14H2,1-3H3,(H,29,30)/t17-,21-/m1/s1.

What are the key properties of (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid?

(3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid has a molecular weight of 441.57 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid is sourced from PubChem (CID 146422379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).