ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate

C26H37Cl2N2O6P — CID 129060854

About ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate (PubChem CID 129060854) has the molecular formula C26H37Cl2N2O6P and a molecular weight of 575.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate
• PubChem CID: 129060854
• Molecular Formula: C26H37Cl2N2O6P
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.18
• IUPAC Name: ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(COc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1)N[C@@H](C)OCC
• InChI: InChI=1S/C26H37Cl2N2O6P/c1-7-34-18(6)30-37(33,29-17(5)26(32)35-8-2)15-36-20-13-23(27)22(24(28)14-20)12-19-9-10-25(31)21(11-19)16(3)4/h9-11,13-14,16-18,31H,7-8,12,15H2,1-6H3,(H2,29,30,33)/t17-,18+,37?/m0/s1
• InChIKey: FUHHSPCBHSESMP-XTZYKFGESA-N
• XLogP: 6.46
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate (CID 129060854) is ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(COc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1)N[C@@H](C)OCC.

What is the InChIKey of ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate?

The InChIKey is FUHHSPCBHSESMP-XTZYKFGESA-N. The full InChI is InChI=1S/C26H37Cl2N2O6P/c1-7-34-18(6)30-37(33,29-17(5)26(32)35-8-2)15-36-20-13-23(27)22(24(28)14-20)12-19-9-10-25(31)21(11-19)16(3)4/h9-11,13-14,16-18,31H,7-8,12,15H2,1-6H3,(H2,29,30,33)/t17-,18+,37?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate has a molecular weight of 575.47 g/mol, XLogP of 6.46, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]methyl-[[(1R)-1-ethoxyethyl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 129060854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).