methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate

C28H38N2O7P2 — CID 10698397

About methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate

methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate (PubChem CID 10698397) has the molecular formula C28H38N2O7P2 and a molecular weight of 576.57 g/mol. Its IUPAC name is methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate
• PubChem CID: 10698397
• Molecular Formula: C28H38N2O7P2
• Molecular Weight: 576.57 g/mol
• Exact Mass: 576.22
• IUPAC Name: methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate
• SMILES: C=CCN([C@@H](Cc1ccccc1)C(=O)OC)[P@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@@H](Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C28H38N2O7P2/c1-7-19-29(25(27(31)35-3)21-23-15-11-9-12-16-23)38(5,33)37-39(6,34)30(20-8-2)26(28(32)36-4)22-24-17-13-10-14-18-24/h7-18,25-26H,1-2,19-22H2,3-6H3/t25-,26-,38+,39+/m0/s1
• InChIKey: QSAKVTOEVKYEIW-DDUDJZRNSA-N
• XLogP: 5.19
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate (CID 10698397) is methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate is C=CCN([C@@H](Cc1ccccc1)C(=O)OC)[P@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@@H](Cc1ccccc1)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate?

The InChIKey is QSAKVTOEVKYEIW-DDUDJZRNSA-N. The full InChI is InChI=1S/C28H38N2O7P2/c1-7-19-29(25(27(31)35-3)21-23-15-11-9-12-16-23)38(5,33)37-39(6,34)30(20-8-2)26(28(32)36-4)22-24-17-13-10-14-18-24/h7-18,25-26H,1-2,19-22H2,3-6H3/t25-,26-,38+,39+/m0/s1.

What are the key properties of methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate?

methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate has a molecular weight of 576.57 g/mol, XLogP of 5.19, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-phenylpropanoate is sourced from PubChem (CID 10698397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).