propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate

C29H43N2O7P — CID 11998731

About propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate

propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate (PubChem CID 11998731) has the molecular formula C29H43N2O7P and a molecular weight of 562.64 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate
• PubChem CID: 11998731
• Molecular Formula: C29H43N2O7P
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.28
• IUPAC Name: propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate
• SMILES: Cc1cc(OCP(=O)(NCC(=O)OC(C)C)NCC(=O)OC(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C29H43N2O7P/c1-18(2)25-13-23(9-10-27(25)32)14-26-21(7)11-24(12-22(26)8)36-17-39(35,30-15-28(33)37-19(3)4)31-16-29(34)38-20(5)6/h9-13,18-20,32H,14-17H2,1-8H3,(H2,30,31,35)
• InChIKey: CDHSSVWYAVCWMS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate (CID 11998731) is propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate.

What is the SMILES notation for propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate?

The canonical SMILES for propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate is Cc1cc(OCP(=O)(NCC(=O)OC(C)C)NCC(=O)OC(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate?

The InChIKey is CDHSSVWYAVCWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N2O7P/c1-18(2)25-13-23(9-10-27(25)32)14-26-21(7)11-24(12-22(26)8)36-17-39(35,30-15-28(33)37-19(3)4)31-16-29(34)38-20(5)6/h9-13,18-20,32H,14-17H2,1-8H3,(H2,30,31,35).

What are the key properties of propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate?

propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate has a molecular weight of 562.64 g/mol, XLogP of 5.34, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl]amino]acetate is sourced from PubChem (CID 11998731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).