(2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C24H29F5NO6P — CID 163954467

About (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

(2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 163954467) has the molecular formula C24H29F5NO6P and a molecular weight of 553.46 g/mol. Its IUPAC name is (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 163954467
• Molecular Formula: C24H29F5NO6P
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.17
• IUPAC Name: (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
• SMILES: COC(C)(C)COC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C24H29F5NO6P/c1-13(22(31)34-12-24(5,6)33-7)30-37(32,35-15-10-8-14(9-11-15)23(2,3)4)36-21-19(28)17(26)16(25)18(27)20(21)29/h8-11,13H,12H2,1-7H3,(H,30,32)/t13-,37?/m0/s1
• InChIKey: SCDNOBBRZMNURH-YQMDBWGLSA-N
• XLogP: 6.19
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 163954467) is (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is COC(C)(C)COC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is SCDNOBBRZMNURH-YQMDBWGLSA-N. The full InChI is InChI=1S/C24H29F5NO6P/c1-13(22(31)34-12-24(5,6)33-7)30-37(32,35-15-10-8-14(9-11-15)23(2,3)4)36-21-19(28)17(26)16(25)18(27)20(21)29/h8-11,13H,12H2,1-7H3,(H,30,32)/t13-,37?/m0/s1.

What are the key properties of (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

(2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 553.46 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-methylpropyl) (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 163954467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).