[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid

C28H36F2N2O5 — CID 68534479

About [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid

[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid (PubChem CID 68534479) has the molecular formula C28H36F2N2O5 and a molecular weight of 518.60 g/mol. Its IUPAC name is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid
• PubChem CID: 68534479
• Molecular Formula: C28H36F2N2O5
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.26
• IUPAC Name: [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid
• SMILES: CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)O)CCC3(CC2)OCCO3)c1
• InChI: InChI=1S/C28H36F2N2O5/c1-18(2)20-4-3-5-21(15-20)27(6-8-28(9-7-27)36-10-11-37-28)31-17-25(33)24(32-26(34)35)14-19-12-22(29)16-23(30)13-19/h3-5,12-13,15-16,18,24-25,31-33H,6-11,14,17H2,1-2H3,(H,34,35)/t24-,25+/m0/s1
• InChIKey: WSXMBMAHIRSETJ-LOSJGSFVSA-N
• XLogP: 4.43
• TPSA: 100.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid (CID 68534479) is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid is CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)O)CCC3(CC2)OCCO3)c1.

What is the InChIKey of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid?

The InChIKey is WSXMBMAHIRSETJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H36F2N2O5/c1-18(2)20-4-3-5-21(15-20)27(6-8-28(9-7-27)36-10-11-37-28)31-17-25(33)24(32-26(34)35)14-19-12-22(29)16-23(30)13-19/h3-5,12-13,15-16,18,24-25,31-33H,6-11,14,17H2,1-2H3,(H,34,35)/t24-,25+/m0/s1.

What are the key properties of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid?

[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid has a molecular weight of 518.60 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 68534479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).