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

C30H47N2O7P — CID 143340381

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

ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate (PubChem CID 143340381) has the molecular formula C30H47N2O7P and a molecular weight of 578.69 g/mol. Its IUPAC name is ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate
• PubChem CID: 143340381
• Molecular Formula: C30H47N2O7P
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.31
• IUPAC Name: ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1C)N[C@@H](C)C(O)OCC
• InChI: InChI=1S/C30H47N2O7P/c1-10-37-29(34)22(8)31-40(36,32-23(9)30(35)38-11-2)17-39-28-14-19(5)26(20(6)21(28)7)16-24-12-13-27(33)25(15-24)18(3)4/h12-15,18,22-23,29,33-34H,10-11,16-17H2,1-9H3,(H2,31,32,36)/t22-,23-,29?,40?/m0/s1
• InChIKey: DOUAAGDRGXTBOK-PGGQCCFOSA-N
• XLogP: 5.44
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate (CID 143340381) is ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1C)N[C@@H](C)C(O)OCC.

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

The InChIKey is DOUAAGDRGXTBOK-PGGQCCFOSA-N. The full InChI is InChI=1S/C30H47N2O7P/c1-10-37-29(34)22(8)31-40(36,32-23(9)30(35)38-11-2)17-39-28-14-19(5)26(20(6)21(28)7)16-24-12-13-27(33)25(15-24)18(3)4/h12-15,18,22-23,29,33-34H,10-11,16-17H2,1-9H3,(H2,31,32,36)/t22-,23-,29?,40?/m0/s1.

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

ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate has a molecular weight of 578.69 g/mol, XLogP of 5.44, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 143340381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).