(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid

C25H38N4O3 — CID 122594316

About (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid

(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid (PubChem CID 122594316) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid
• PubChem CID: 122594316
• Molecular Formula: C25H38N4O3
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.29
• IUPAC Name: (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid
• SMILES: CCCN(c1ccc([C@@H](CC)CC(=O)O)cc1Nc1cnc(OCC)nc1)C(CC)CC
• InChI: InChI=1S/C25H38N4O3/c1-6-13-29(21(8-3)9-4)23-12-11-19(18(7-2)15-24(30)31)14-22(23)28-20-16-26-25(27-17-20)32-10-5/h11-12,14,16-18,21,28H,6-10,13,15H2,1-5H3,(H,30,31)/t18-/m0/s1
• InChIKey: YVHXWCNCKSVKPM-SFHVURJKSA-N
• XLogP: 5.99
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid (CID 122594316) is (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid.

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

The canonical SMILES for (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid is CCCN(c1ccc([C@@H](CC)CC(=O)O)cc1Nc1cnc(OCC)nc1)C(CC)CC.

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

The InChIKey is YVHXWCNCKSVKPM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-6-13-29(21(8-3)9-4)23-12-11-19(18(7-2)15-24(30)31)14-22(23)28-20-16-26-25(27-17-20)32-10-5/h11-12,14,16-18,21,28H,6-10,13,15H2,1-5H3,(H,30,31)/t18-/m0/s1.

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

(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid has a molecular weight of 442.60 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122594316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).