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

C23H31FN2O3S — CID 57386563

IUPAC(3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(F)c3)[C@@H]2O)c1
InChIInChI=1S/C23H31FN2O3S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-30(28,29)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+/m1/s1
InChIKeyMBOBLSSYUAFPMA-WTNAPCKOSA-N
MW434.58 g/mol
LogP2.81
Rot. Bonds5

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

(3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 57386563) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID57386563
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name(3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(F)c3)[C@@H]2O)c1
InChIInChI=1S/C23H31FN2O3S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-30(28,29)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+/m1/s1
InChIKeyMBOBLSSYUAFPMA-WTNAPCKOSA-N
XLogP2.81
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 57386563) is (3S,4S,5R)-3-[(4-amino-3-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-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(4-amino-3-fluorophenyl)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](Cc3ccc(N)c(F)c3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is MBOBLSSYUAFPMA-WTNAPCKOSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-30(28,29)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 434.58 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[(4-amino-3-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57386563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).