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

C29H43N2O7P — CID 15940863

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

ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate (PubChem CID 15940863) has the molecular formula C29H43N2O7P and a molecular weight of 562.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate
• PubChem CID: 15940863
• Molecular Formula: C29H43N2O7P
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.28
• IUPAC Name: ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate
• SMILES: CCOC(=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)OCC
• InChI: InChI=1S/C29H43N2O7P/c1-9-36-28(33)21(7)30-39(35,31-22(8)29(34)37-10-2)17-38-24-13-19(5)26(20(6)14-24)16-23-11-12-27(32)25(15-23)18(3)4/h11-15,18,21-22,32H,9-10,16-17H2,1-8H3,(H2,30,31,35)/t21-,22-/m0/s1
• InChIKey: XOIYNOJMIIUDDK-VXKWHMMOSA-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 ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate (CID 15940863) is ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate is CCOC(=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)OCC.

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

The InChIKey is XOIYNOJMIIUDDK-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H43N2O7P/c1-9-36-28(33)21(7)30-39(35,31-22(8)29(34)37-10-2)17-38-24-13-19(5)26(20(6)14-24)16-23-11-12-27(32)25(15-23)18(3)4/h11-15,18,21-22,32H,9-10,16-17H2,1-8H3,(H2,30,31,35)/t21-,22-/m0/s1.

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

ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate 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 ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 15940863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).