(2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H19F4NO6 — CID 71494617

About (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 71494617) has the molecular formula C16H19F4NO6 and a molecular weight of 397.32 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 71494617
• Molecular Formula: C16H19F4NO6
• Molecular Weight: 397.32 g/mol
• Exact Mass: 397.11
• IUPAC Name: (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(F)F)c(OC(F)F)c1)C(=O)O
• InChI: InChI=1S/C16H19F4NO6/c1-16(2,3)27-15(24)21-9(12(22)23)6-8-4-5-10(25-13(17)18)11(7-8)26-14(19)20/h4-5,7,9,13-14H,6H2,1-3H3,(H,21,24)(H,22,23)/t9-/m0/s1
• InChIKey: GUMAULHTHPKSSF-VIFPVBQESA-N
• XLogP: 3.41
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.32
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 71494617) is (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(F)F)c(OC(F)F)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is GUMAULHTHPKSSF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19F4NO6/c1-16(2,3)27-15(24)21-9(12(22)23)6-8-4-5-10(25-13(17)18)11(7-8)26-14(19)20/h4-5,7,9,13-14H,6H2,1-3H3,(H,21,24)(H,22,23)/t9-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 397.32 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 71494617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).