(3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

C28H38F4N2O5S — CID 44625397

IUPAC(3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/t19-,22+,24-,26+/m1/s1
InChIKeyUJZFSYZNJMWXJO-NJONLQHESA-N
MW590.68 g/mol
LogP4.16
Rot. Bonds10

About (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 44625397) has the molecular formula C28H38F4N2O5S and a molecular weight of 590.68 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID44625397
Molecular FormulaC28H38F4N2O5S
Molecular Weight590.68 g/mol
Exact Mass590.24
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/t19-,22+,24-,26+/m1/s1
InChIKeyUJZFSYZNJMWXJO-NJONLQHESA-N
XLogP4.16
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol 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 (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 44625397) is (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is UJZFSYZNJMWXJO-NJONLQHESA-N. The full InChI is InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/t19-,22+,24-,26+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 590.68 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[[4-amino-3-[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 44625397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).