benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate

C30H43N2O8P — CID 90806536

About benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate

benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate (PubChem CID 90806536) has the molecular formula C30H43N2O8P and a molecular weight of 590.65 g/mol. Its IUPAC name is benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate
• PubChem CID: 90806536
• Molecular Formula: C30H43N2O8P
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.28
• IUPAC Name: benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate
• SMILES: CCOP(=O)(CC(C(=O)OC)c1cccc(CNC(=O)OC(C)(C)C)c1)C(N)(C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C30H43N2O8P/c1-8-39-41(36,30(31,21(2)3)27(34)38-19-22-13-10-9-11-14-22)20-25(26(33)37-7)24-16-12-15-23(17-24)18-32-28(35)40-29(4,5)6/h9-17,21,25H,8,18-20,31H2,1-7H3,(H,32,35)
• InChIKey: SMMGYOHXAOHUOV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 143.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate?

The IUPAC name of benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate (CID 90806536) is benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate.

What is the SMILES notation for benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate?

The canonical SMILES for benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate is CCOP(=O)(CC(C(=O)OC)c1cccc(CNC(=O)OC(C)(C)C)c1)C(N)(C(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate?

The InChIKey is SMMGYOHXAOHUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N2O8P/c1-8-39-41(36,30(31,21(2)3)27(34)38-19-22-13-10-9-11-14-22)20-25(26(33)37-7)24-16-12-15-23(17-24)18-32-28(35)40-29(4,5)6/h9-17,21,25H,8,18-20,31H2,1-7H3,(H,32,35).

What are the key properties of benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate?

benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate has a molecular weight of 590.65 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate is sourced from PubChem (CID 90806536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).