ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate

C33H51N2O7P — CID 25149323

About ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate

ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate (PubChem CID 25149323) has the molecular formula C33H51N2O7P and a molecular weight of 618.75 g/mol. Its IUPAC name is ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate
• PubChem CID: 25149323
• Molecular Formula: C33H51N2O7P
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.34
• IUPAC Name: ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate
• SMILES: CCOC(=O)[C@@H](NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)N[C@H](C(=O)OCC)C(C)C)C(C)C
• InChI: InChI=1S/C33H51N2O7P/c1-11-40-32(37)30(21(5)6)34-43(39,35-31(22(7)8)33(38)41-12-2)19-42-26-15-23(9)28(24(10)16-26)18-25-13-14-29(36)27(17-25)20(3)4/h13-17,20-22,30-31,36H,11-12,18-19H2,1-10H3,(H2,34,35,39)/t30-,31-/m0/s1
• InChIKey: MZVDPPCLUDDHED-CONSDPRKSA-N
• XLogP: 6.61
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	6.61
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 ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate?

The IUPAC name of ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate (CID 25149323) is ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)N[C@H](C(=O)OCC)C(C)C)C(C)C.

What is the InChIKey of ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate?

The InChIKey is MZVDPPCLUDDHED-CONSDPRKSA-N. The full InChI is InChI=1S/C33H51N2O7P/c1-11-40-32(37)30(21(5)6)34-43(39,35-31(22(7)8)33(38)41-12-2)19-42-26-15-23(9)28(24(10)16-26)18-25-13-14-29(36)27(17-25)20(3)4/h13-17,20-22,30-31,36H,11-12,18-19H2,1-10H3,(H2,34,35,39)/t30-,31-/m0/s1.

What are the key properties of ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate?

ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate has a molecular weight of 618.75 g/mol, XLogP of 6.61, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 25149323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).