[(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H36FNO5 — CID 121465838

About [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121465838) has the molecular formula C27H36FNO5 and a molecular weight of 473.59 g/mol. Its IUPAC name is [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 121465838
• Molecular Formula: C27H36FNO5
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.26
• IUPAC Name: [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC[C@H](Cc1ccc(F)cc1)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H36FNO5/c1-7-21(17-20-13-15-22(28)16-14-20)24(33-23-11-9-8-10-12-23)19(3)32-25(30)18(2)29-26(31)34-27(4,5)6/h8-16,18-19,21,24H,7,17H2,1-6H3,(H,29,31)/t18-,19-,21+,24-/m0/s1
• InChIKey: BUXVWMBOKFEKPG-KLNOSBNDSA-N
• XLogP: 5.69
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121465838) is [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC[C@H](Cc1ccc(F)cc1)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is BUXVWMBOKFEKPG-KLNOSBNDSA-N. The full InChI is InChI=1S/C27H36FNO5/c1-7-21(17-20-13-15-22(28)16-14-20)24(33-23-11-9-8-10-12-23)19(3)32-25(30)18(2)29-26(31)34-27(4,5)6/h8-16,18-19,21,24H,7,17H2,1-6H3,(H,29,31)/t18-,19-,21+,24-/m0/s1.

What are the key properties of [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 473.59 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121465838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).