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

C26H38N2O4S — CID 57387318

IUPAC(3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)ccc1N
InChIInChI=1S/C26H38N2O4S/c1-5-11-32-24-14-18(9-10-22(24)27)12-20-16-33(30,31)17-23(25(20)29)28-15-19-7-6-8-21(13-19)26(2,3)4/h6-10,13-14,20,23,25,28-29H,5,11-12,15-17,27H2,1-4H3/t20-,23+,25+/m1/s1
InChIKeyUREAOAWEVOXGBP-PBXXJUDPSA-N
MW474.67 g/mol
LogP3.46
Rot. Bonds8

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

(3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 57387318) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID57387318
Molecular FormulaC26H38N2O4S
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Name(3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)ccc1N
InChIInChI=1S/C26H38N2O4S/c1-5-11-32-24-14-18(9-10-22(24)27)12-20-16-33(30,31)17-23(25(20)29)28-15-19-7-6-8-21(13-19)26(2,3)4/h6-10,13-14,20,23,25,28-29H,5,11-12,15-17,27H2,1-4H3/t20-,23+,25+/m1/s1
InChIKeyUREAOAWEVOXGBP-PBXXJUDPSA-N
XLogP3.46
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 57387318) is (3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)ccc1N.
What is the InChIKey of (3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is UREAOAWEVOXGBP-PBXXJUDPSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-5-11-32-24-14-18(9-10-22(24)27)12-20-16-33(30,31)17-23(25(20)29)28-15-19-7-6-8-21(13-19)26(2,3)4/h6-10,13-14,20,23,25,28-29H,5,11-12,15-17,27H2,1-4H3/t20-,23+,25+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 474.67 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[(4-amino-3-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57387318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).