benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C28H41N2O8P — CID 100930222

About benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 100930222) has the molecular formula C28H41N2O8P and a molecular weight of 564.62 g/mol. Its IUPAC name is benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 100930222
• Molecular Formula: C28H41N2O8P
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.26
• IUPAC Name: benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)OP(=O)(Cn1ccc(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1=O)OC(C)C
• InChI: InChI=1S/C28H41N2O8P/c1-20(2)37-39(34,38-21(3)4)19-30-16-15-22(17-25(30)31)13-14-24(29-27(33)36-28(5,6)7)26(32)35-18-23-11-9-8-10-12-23/h8-12,15-17,20-21,24H,13-14,18-19H2,1-7H3,(H,29,33)/t24-/m0/s1
• InChIKey: YHJMTOOCTRMVOF-DEOSSOPVSA-N
• XLogP: 5.42
• TPSA: 122.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	5.42
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 benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 100930222) is benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)OP(=O)(Cn1ccc(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1=O)OC(C)C.

What is the InChIKey of benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is YHJMTOOCTRMVOF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H41N2O8P/c1-20(2)37-39(34,38-21(3)4)19-30-16-15-22(17-25(30)31)13-14-24(29-27(33)36-28(5,6)7)26(32)35-18-23-11-9-8-10-12-23/h8-12,15-17,20-21,24H,13-14,18-19H2,1-7H3,(H,29,33)/t24-/m0/s1.

What are the key properties of benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 564.62 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 100930222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).