2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H37N2O8P — CID 177364823

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 177364823) has the molecular formula C26H37N2O8P and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 177364823
• Molecular Formula: C26H37N2O8P
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2ccccn2)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C26H37N2O8P/c1-5-19(6-2)16-33-25(31)18(3)28-37(32,36-20-12-8-7-9-13-20)34-17-26(4)24(30)22(29)23(35-26)21-14-10-11-15-27-21/h7-15,18-19,22-24,29-30H,5-6,16-17H2,1-4H3,(H,28,32)/t18-,22-,23-,24-,26+,37-/m0/s1
• InChIKey: SNNCRKJIJFMFKV-SJZVTFQDSA-N
• XLogP: 3.79
• TPSA: 136.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 177364823) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2ccccn2)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SNNCRKJIJFMFKV-SJZVTFQDSA-N. The full InChI is InChI=1S/C26H37N2O8P/c1-5-19(6-2)16-33-25(31)18(3)28-37(32,36-20-12-8-7-9-13-20)34-17-26(4)24(30)22(29)23(35-26)21-14-10-11-15-27-21/h7-15,18-19,22-24,29-30H,5-6,16-17H2,1-4H3,(H,28,32)/t18-,22-,23-,24-,26+,37-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 536.56 g/mol, XLogP of 3.79, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-3,4-dihydroxy-2-methyl-5-pyridin-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 177364823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).