(2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C25H27N3O5 — CID 25184627

About (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 25184627) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• PubChem CID: 25184627
• Molecular Formula: C25H27N3O5
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• SMILES: CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C(O)c3ccccc3)C(=O)O)cc2)n1
• InChI: InChI=1S/C25H27N3O5/c1-26-22-9-5-8-19(27-22)14-15-33-20-12-10-17(11-13-20)16-21(25(31)32)28-24(30)23(29)18-6-3-2-4-7-18/h2-13,21,23,29H,14-16H2,1H3,(H,26,27)(H,28,30)(H,31,32)/t21-,23?/m0/s1
• InChIKey: UKGIILHJGULCLV-BBQAJUCSSA-N
• XLogP: 2.59
• TPSA: 120.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 25184627) is (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C(O)c3ccccc3)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The InChIKey is UKGIILHJGULCLV-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-26-22-9-5-8-19(27-22)14-15-33-20-12-10-17(11-13-20)16-21(25(31)32)28-24(30)23(29)18-6-3-2-4-7-18/h2-13,21,23,29H,14-16H2,1H3,(H,26,27)(H,28,30)(H,31,32)/t21-,23?/m0/s1.

What are the key properties of (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

(2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 449.51 g/mol, XLogP of 2.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25184627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).