[(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C24H29ClFNO5 — CID 121462210

About [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 121462210) has the molecular formula C24H29ClFNO5 and a molecular weight of 465.95 g/mol. Its IUPAC name is [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 121462210
• Molecular Formula: C24H29ClFNO5
• Molecular Weight: 465.95 g/mol
• Exact Mass: 465.17
• IUPAC Name: [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Oc1cc(F)cc(Cl)c1)c1ccccc1
• InChI: InChI=1S/C24H29ClFNO5/c1-6-20(27-23(29)32-24(3,4)5)22(28)30-15(2)21(16-10-8-7-9-11-16)31-19-13-17(25)12-18(26)14-19/h7-15,20-21H,6H2,1-5H3,(H,27,29)/t15-,20-,21-/m0/s1
• InChIKey: LRDLRDYGHJOSMP-JHVJFLLYSA-N
• XLogP: 5.83
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.95
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 121462210) is [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Oc1cc(F)cc(Cl)c1)c1ccccc1.

What is the InChIKey of [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is LRDLRDYGHJOSMP-JHVJFLLYSA-N. The full InChI is InChI=1S/C24H29ClFNO5/c1-6-20(27-23(29)32-24(3,4)5)22(28)30-15(2)21(16-10-8-7-9-11-16)31-19-13-17(25)12-18(26)14-19/h7-15,20-21H,6H2,1-5H3,(H,27,29)/t15-,20-,21-/m0/s1.

What are the key properties of [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 465.95 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 121462210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).