(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

C26H35FN2O5S — CID 44624238

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4COC4)c3)[C@@H]2O)c1
InChIInChI=1S/C26H35FN2O5S/c1-26(2,3)19-6-4-5-16(8-19)11-29-22-15-35(31,32)14-18(25(22)30)7-17-9-21(27)24(28)23(10-17)34-20-12-33-13-20/h4-6,8-10,18,20,22,25,29-30H,7,11-15,28H2,1-3H3/t18-,22+,25+/m1/s1
InChIKeySDEDNCZAWZKEDI-MOADCYBESA-N
MW506.64 g/mol
LogP2.59
Rot. Bonds7

About (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 44624238) has the molecular formula C26H35FN2O5S and a molecular weight of 506.64 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID44624238
Molecular FormulaC26H35FN2O5S
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4COC4)c3)[C@@H]2O)c1
InChIInChI=1S/C26H35FN2O5S/c1-26(2,3)19-6-4-5-16(8-19)11-29-22-15-35(31,32)14-18(25(22)30)7-17-9-21(27)24(28)23(10-17)34-20-12-33-13-20/h4-6,8-10,18,20,22,25,29-30H,7,11-15,28H2,1-3H3/t18-,22+,25+/m1/s1
InChIKeySDEDNCZAWZKEDI-MOADCYBESA-N
XLogP2.59
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.59
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-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol with MolForge

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Related Compounds

(1r,3s,4s,5r)-3-(4-Amino-3-Fluoro-5-{[(2r)-1,1,1-Trifluoro-3-Methoxypropan-2-Yl]oxy}benzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 51003469
(3s,4s,5r)-3-(4-Amino-3-{[(2r)-3-Ethoxy-1,1,1-Trifluoropropan-2-Yl]oxy}-5-Fluorobenzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide
CID 44625397
(1r,3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(1,1,1,3,3,3-Hexafluoropropan-2-Yl)oxy]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 71664591
(1s,3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(1,1,1,3,3,3-Hexafluoropropan-2-Yl)oxy]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 71664592
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(2-methoxyethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 44624237
CID 44624240
CID 44624240
CID 44625099
CID 44625099
CID 66649578
CID 66649578
CID 66649674
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CID 72191977
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(3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25195988
(3S,4S,5R)-3-[(4-amino-3-cyclobutyloxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 44624238) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4COC4)c3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is SDEDNCZAWZKEDI-MOADCYBESA-N. The full InChI is InChI=1S/C26H35FN2O5S/c1-26(2,3)19-6-4-5-16(8-19)11-29-22-15-35(31,32)14-18(25(22)30)7-17-9-21(27)24(28)23(10-17)34-20-12-33-13-20/h4-6,8-10,18,20,22,25,29-30H,7,11-15,28H2,1-3H3/t18-,22+,25+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 506.64 g/mol, XLogP of 2.59, 7 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-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 44624238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).