2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H37N3O9P+ — CID 134557524

About 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134557524) has the molecular formula C26H37N3O9P+ and a molecular weight of 566.57 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134557524
• Molecular Formula: C26H37N3O9P+
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OCC1OC([n+]2cccc(C(N)=O)c2)C(O)C1O)Oc1ccccc1
• InChI: InChI=1S/C26H36N3O9P/c1-4-18(5-2)15-35-26(33)17(3)28-39(34,38-20-11-7-6-8-12-20)36-16-21-22(30)23(31)25(37-21)29-13-9-10-19(14-29)24(27)32/h6-14,17-18,21-23,25,30-31H,4-5,15-16H2,1-3H3,(H2-,27,28,32,34)/p+1/t17-,21?,22?,23?,25?,39?/m0/s1
• InChIKey: IEECJYONBFBGAT-TUOSYYAXSA-O
• XLogP: 1.85
• TPSA: 170.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134557524) is 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OCC1OC([n+]2cccc(C(N)=O)c2)C(O)C1O)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IEECJYONBFBGAT-TUOSYYAXSA-O. The full InChI is InChI=1S/C26H36N3O9P/c1-4-18(5-2)15-35-26(33)17(3)28-39(34,38-20-11-7-6-8-12-20)36-16-21-22(30)23(31)25(37-21)29-13-9-10-19(14-29)24(27)32/h6-14,17-18,21-23,25,30-31H,4-5,15-16H2,1-3H3,(H2-,27,28,32,34)/p+1/t17-,21?,22?,23?,25?,39?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 566.57 g/mol, XLogP of 1.85, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134557524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).