[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate

C19H29F2N3O4 — CID 68608292

About [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate

[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate (PubChem CID 68608292) has the molecular formula C19H29F2N3O4 and a molecular weight of 401.45 g/mol. Its IUPAC name is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate
• PubChem CID: 68608292
• Molecular Formula: C19H29F2N3O4
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.21
• IUPAC Name: [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate
• SMILES: CC(C)CNC(=O)C(C)(C)NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)OC(N)=O
• InChI: InChI=1S/C19H29F2N3O4/c1-11(2)9-23-17(26)19(3,4)24-10-15(25)16(28-18(22)27)7-12-5-13(20)8-14(21)6-12/h5-6,8,11,15-16,24-25H,7,9-10H2,1-4H3,(H2,22,27)(H,23,26)/t15-,16+/m1/s1
• InChIKey: KDKHTDLOXHLTGP-CVEARBPZSA-N
• XLogP: 1.47
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	1.47
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-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate?

The IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate (CID 68608292) is [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate.

What is the SMILES notation for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate?

The canonical SMILES for [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate is CC(C)CNC(=O)C(C)(C)NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)OC(N)=O.

What is the InChIKey of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate?

The InChIKey is KDKHTDLOXHLTGP-CVEARBPZSA-N. The full InChI is InChI=1S/C19H29F2N3O4/c1-11(2)9-23-17(26)19(3,4)24-10-15(25)16(28-18(22)27)7-12-5-13(20)8-14(21)6-12/h5-6,8,11,15-16,24-25H,7,9-10H2,1-4H3,(H2,22,27)(H,23,26)/t15-,16+/m1/s1.

What are the key properties of [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate?

[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate has a molecular weight of 401.45 g/mol, XLogP of 1.47, 10 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-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl] carbamate is sourced from PubChem (CID 68608292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).