methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32N3O7P — CID 158349177

About methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158349177) has the molecular formula C25H32N3O7P and a molecular weight of 517.52 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158349177
• Molecular Formula: C25H32N3O7P
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.20
• IUPAC Name: methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1
• InChI: InChI=1S/C25H32N3O7P/c1-5-20-21(6-2)24(28-14-10-11-18(15-28)23(26)29)34-22(20)16-33-36(31,27-17(3)25(30)32-4)35-19-12-8-7-9-13-19/h5-10,12-15,17,20-22,24H,1-2,11,16H2,3-4H3,(H2,26,29)(H,27,31)/t17-,20-,21+,22+,24+,36?/m0/s1
• InChIKey: MESPZCYSDUCMSM-MUNKVIHBSA-N
• XLogP: 3.26
• TPSA: 129.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158349177) is methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1.

What is the InChIKey of methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MESPZCYSDUCMSM-MUNKVIHBSA-N. The full InChI is InChI=1S/C25H32N3O7P/c1-5-20-21(6-2)24(28-14-10-11-18(15-28)23(26)29)34-22(20)16-33-36(31,27-17(3)25(30)32-4)35-19-12-8-7-9-13-19/h5-10,12-15,17,20-22,24H,1-2,11,16H2,3-4H3,(H2,26,29)(H,27,31)/t17-,20-,21+,22+,24+,36?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 517.52 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158349177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).