propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C24H33N2O8PS — CID 159697093

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 159697093) has the molecular formula C24H33N2O8PS and a molecular weight of 540.58 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 159697093
• Molecular Formula: C24H33N2O8PS
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: C=C1C=CN([C@@H]2O[C@H](COP(=S)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1
• InChI: InChI=1S/C24H33N2O8PS/c1-15(2)32-22(29)17(4)25-35(36,34-18-9-7-6-8-10-18)31-14-19-21(28)24(5,30)23(33-19)26-12-11-16(3)13-20(26)27/h6-12,15,17,19,21,23,28,30H,3,13-14H2,1-2,4-5H3,(H,25,36)/t17-,19+,21+,23+,24+,35?/m0/s1
• InChIKey: MXDMHBAYYOLUEL-GCXDABAKSA-N
• XLogP: 2.38
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	2.38
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 propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 159697093) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is C=C1C=CN([C@@H]2O[C@H](COP(=S)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is MXDMHBAYYOLUEL-GCXDABAKSA-N. The full InChI is InChI=1S/C24H33N2O8PS/c1-15(2)32-22(29)17(4)25-35(36,34-18-9-7-6-8-10-18)31-14-19-21(28)24(5,30)23(33-19)26-12-11-16(3)13-20(26)27/h6-12,15,17,19,21,23,28,30H,3,13-14H2,1-2,4-5H3,(H,25,36)/t17-,19+,21+,23+,24+,35?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 540.58 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 159697093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).