(2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid

C33H51N2O8P — CID 175090615

About (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid

(2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid (PubChem CID 175090615) has the molecular formula C33H51N2O8P and a molecular weight of 634.75 g/mol. Its IUPAC name is (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid
• PubChem CID: 175090615
• Molecular Formula: C33H51N2O8P
• Molecular Weight: 634.75 g/mol
• Exact Mass: 634.34
• IUPAC Name: (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid
• SMILES: CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)O)OCOc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C)c2)cc1C(C)C
• InChI: InChI=1S/C33H51N2O8P/c1-12-41-33(39)23(11)35-44(40,34-22(10)32(37)38)43-17-42-31-28(20(6)7)15-25(16-29(31)21(8)9)24-13-26(18(2)3)30(36)27(14-24)19(4)5/h13-16,18-23,36H,12,17H2,1-11H3,(H,37,38)(H2,34,35,40)/t22-,23-,44?/m0/s1
• InChIKey: LMACXVKXWMXFKX-BIWGRRJWSA-N
• XLogP: 7.62
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.75
LogP ≤ 5	7.62
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 (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid (CID 175090615) is (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid is CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)O)OCOc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C)c2)cc1C(C)C.

What is the InChIKey of (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid?

The InChIKey is LMACXVKXWMXFKX-BIWGRRJWSA-N. The full InChI is InChI=1S/C33H51N2O8P/c1-12-41-33(39)23(11)35-44(40,34-22(10)32(37)38)43-17-42-31-28(20(6)7)15-25(16-29(31)21(8)9)24-13-26(18(2)3)30(36)27(14-24)19(4)5/h13-16,18-23,36H,12,17H2,1-11H3,(H,37,38)(H2,34,35,40)/t22-,23-,44?/m0/s1.

What are the key properties of (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid?

(2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid has a molecular weight of 634.75 g/mol, XLogP of 7.62, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]propanoic acid is sourced from PubChem (CID 175090615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).