(2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H28FN3O5 — CID 70931776

About (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 70931776) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 70931776
• Molecular Formula: C21H28FN3O5
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.20
• IUPAC Name: (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: C[C@@H](c1ccc(F)cc1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C21H28FN3O5/c1-12(13-5-7-14(22)8-6-13)25-15-9-17(18(25)26)24(10-15)11-16(19(27)28)23-20(29)30-21(2,3)4/h5-8,12,15-17H,9-11H2,1-4H3,(H,23,29)(H,27,28)/t12-,15-,16-,17-/m0/s1
• InChIKey: DNMUWHTWZPFQNW-STECZYCISA-N
• XLogP: 2.15
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 70931776) is (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C[C@@H](c1ccc(F)cc1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is DNMUWHTWZPFQNW-STECZYCISA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-12(13-5-7-14(22)8-6-13)25-15-9-17(18(25)26)24(10-15)11-16(19(27)28)23-20(29)30-21(2,3)4/h5-8,12,15-17H,9-11H2,1-4H3,(H,23,29)(H,27,28)/t12-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 421.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 70931776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).