tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate

C20H36N2O6S — CID 57304174

IUPACtert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@@H]1C[C@@H]([C@H](O)CCN(C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H36N2O6S/c1-13(23)29-14-11-15(22(12-14)18(26)28-20(5,6)7)16(24)9-10-21(8)17(25)27-19(2,3)4/h14-16,24H,9-12H2,1-8H3/t14-,15+,16-/m1/s1
InChIKeyRAYJFGJQDNFPDA-OWCLPIDISA-N
MW432.58 g/mol
LogP3.26
Rot. Bonds5

About tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate (PubChem CID 57304174) has the molecular formula C20H36N2O6S and a molecular weight of 432.58 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
PubChem CID57304174
Molecular FormulaC20H36N2O6S
Molecular Weight432.58 g/mol
Exact Mass432.23
IUPAC Nametert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@@H]1C[C@@H]([C@H](O)CCN(C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H36N2O6S/c1-13(23)29-14-11-15(22(12-14)18(26)28-20(5,6)7)16(24)9-10-21(8)17(25)27-19(2,3)4/h14-16,24H,9-12H2,1-8H3/t14-,15+,16-/m1/s1
InChIKeyRAYJFGJQDNFPDA-OWCLPIDISA-N
XLogP3.26
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate (CID 57304174) is tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate is CC(=O)S[C@@H]1C[C@@H]([C@H](O)CCN(C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is RAYJFGJQDNFPDA-OWCLPIDISA-N. The full InChI is InChI=1S/C20H36N2O6S/c1-13(23)29-14-11-15(22(12-14)18(26)28-20(5,6)7)16(24)9-10-21(8)17(25)27-19(2,3)4/h14-16,24H,9-12H2,1-8H3/t14-,15+,16-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 432.58 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57304174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).