methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H29N2O8P — CID 102039354

About methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102039354) has the molecular formula C16H29N2O8P and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 102039354
• Molecular Formula: C16H29N2O8P
• Molecular Weight: 408.39 g/mol
• Exact Mass: 408.17
• IUPAC Name: methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCOP(=O)(OCC)C1=NO[C@@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C1
• InChI: InChI=1S/C16H29N2O8P/c1-7-23-27(21,24-8-2)13-10-11(26-18-13)9-12(14(19)22-6)17-15(20)25-16(3,4)5/h11-12H,7-10H2,1-6H3,(H,17,20)/t11-,12+/m0/s1
• InChIKey: DWTCWISHNXZEME-NWDGAFQWSA-N
• XLogP: 2.81
• TPSA: 121.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.39
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
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 methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102039354) is methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOP(=O)(OCC)C1=NO[C@@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C1.

What is the InChIKey of methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is DWTCWISHNXZEME-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H29N2O8P/c1-7-23-27(21,24-8-2)13-10-11(26-18-13)9-12(14(19)22-6)17-15(20)25-16(3,4)5/h11-12H,7-10H2,1-6H3,(H,17,20)/t11-,12+/m0/s1.

What are the key properties of methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 408.39 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[(5S)-3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102039354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).