3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate

C26H35NO6 — CID 102024392

About 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate

3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate (PubChem CID 102024392) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate.

Molecular Properties

• Compound Name: 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate
• PubChem CID: 102024392
• Molecular Formula: C26H35NO6
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.25
• IUPAC Name: 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate
• SMILES: COCN(C(=O)OC(C)(C)C)[C@@](C)(Cc1ccccc1)C(=O)OCCCc1ccccc1O
• InChI: InChI=1S/C26H35NO6/c1-25(2,3)33-24(30)27(19-31-5)26(4,18-20-12-7-6-8-13-20)23(29)32-17-11-15-21-14-9-10-16-22(21)28/h6-10,12-14,16,28H,11,15,17-19H2,1-5H3/t26-/m0/s1
• InChIKey: WBCAQTJSZPELGJ-SANMLTNESA-N
• XLogP: 4.71
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate?

The IUPAC name of 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate (CID 102024392) is 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate.

What is the SMILES notation for 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate?

The canonical SMILES for 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate is COCN(C(=O)OC(C)(C)C)[C@@](C)(Cc1ccccc1)C(=O)OCCCc1ccccc1O.

What is the InChIKey of 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate?

The InChIKey is WBCAQTJSZPELGJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H35NO6/c1-25(2,3)33-24(30)27(19-31-5)26(4,18-20-12-7-6-8-13-20)23(29)32-17-11-15-21-14-9-10-16-22(21)28/h6-10,12-14,16,28H,11,15,17-19H2,1-5H3/t26-/m0/s1.

What are the key properties of 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate?

3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate has a molecular weight of 457.57 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 102024392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).