propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate

C31H47N2O7P — CID 11998733

About propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate

propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 11998733) has the molecular formula C31H47N2O7P and a molecular weight of 590.70 g/mol. Its IUPAC name is propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 11998733
• Molecular Formula: C31H47N2O7P
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.31
• IUPAC Name: propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)N[C@@H](C)C(=O)OCCC
• InChI: InChI=1S/C31H47N2O7P/c1-9-13-38-30(35)23(7)32-41(37,33-24(8)31(36)39-14-10-2)19-40-26-15-21(5)28(22(6)16-26)18-25-11-12-29(34)27(17-25)20(3)4/h11-12,15-17,20,23-24,34H,9-10,13-14,18-19H2,1-8H3,(H2,32,33,37)/t23-,24-/m0/s1
• InChIKey: XKHNRQMQGIEYBG-ZEQRLZLVSA-N
• XLogP: 6.12
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	6.12
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 propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 11998733) is propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)N[C@@H](C)C(=O)OCCC.

What is the InChIKey of propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is XKHNRQMQGIEYBG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H47N2O7P/c1-9-13-38-30(35)23(7)32-41(37,33-24(8)31(36)39-14-10-2)19-40-26-15-21(5)28(22(6)16-26)18-25-11-12-29(34)27(17-25)20(3)4/h11-12,15-17,20,23-24,34H,9-10,13-14,18-19H2,1-8H3,(H2,32,33,37)/t23-,24-/m0/s1.

What are the key properties of propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate?

propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 590.70 g/mol, XLogP of 6.12, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 11998733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).