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

C24H34N4O4 — CID 122586355

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

(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid (PubChem CID 122586355) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
• PubChem CID: 122586355
• Molecular Formula: C24H34N4O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.26
• IUPAC Name: (3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
• SMILES: CCCN(c1ccc([C@@H](CC)CC(=O)O)cc1Nc1cnc(OC)nc1)C1CCOCC1
• InChI: InChI=1S/C24H34N4O4/c1-4-10-28(20-8-11-32-12-9-20)22-7-6-18(17(5-2)14-23(29)30)13-21(22)27-19-15-25-24(31-3)26-16-19/h6-7,13,15-17,20,27H,4-5,8-12,14H2,1-3H3,(H,29,30)/t17-/m0/s1
• InChIKey: FDDDJBFZCFLFCY-KRWDZBQOSA-N
• XLogP: 4.59
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid (CID 122586355) is (3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid.

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

The canonical SMILES for (3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid is CCCN(c1ccc([C@@H](CC)CC(=O)O)cc1Nc1cnc(OC)nc1)C1CCOCC1.

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

The InChIKey is FDDDJBFZCFLFCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-4-10-28(20-8-11-32-12-9-20)22-7-6-18(17(5-2)14-23(29)30)13-21(22)27-19-15-25-24(31-3)26-16-19/h6-7,13,15-17,20,27H,4-5,8-12,14H2,1-3H3,(H,29,30)/t17-/m0/s1.

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

(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid has a molecular weight of 442.56 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).