(3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one

C25H27NO4S — CID 175753865

IUPAC(3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one
SMILESCOc1ccc(C(C(=O)[C@@H](N)CS)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27NO4S/c1-28-20-10-4-17(5-11-20)25(24(27)23(26)16-31,18-6-12-21(29-2)13-7-18)19-8-14-22(30-3)15-9-19/h4-15,23,31H,16,26H2,1-3H3/t23-/m0/s1
InChIKeyLXLVSIVNUXGGPK-QHCPKHFHSA-N
MW437.56 g/mol
LogP3.87
Rot. Bonds9

About (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one

(3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one (PubChem CID 175753865) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one.

Molecular Properties

Compound Name(3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one
PubChem CID175753865
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name(3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one
SMILESCOc1ccc(C(C(=O)[C@@H](N)CS)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27NO4S/c1-28-20-10-4-17(5-11-20)25(24(27)23(26)16-31,18-6-12-21(29-2)13-7-18)19-8-14-22(30-3)15-9-19/h4-15,23,31H,16,26H2,1-3H3/t23-/m0/s1
InChIKeyLXLVSIVNUXGGPK-QHCPKHFHSA-N
XLogP3.87
TPSA70.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(2R)-4-(4-methoxyphenyl)-4-methylpentan-2-amine
CID 42077610
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 44717264
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093
2-(4-methoxyphenyl)-2-(4-methylphenyl)-2-phenylacetamide
CID 121405860
2,2-difluoro-2-(4-methoxyphenyl)acetamide
CID 115022146
N'-hydroxy-2,2,2-tris(4-methoxyphenyl)ethanimidamide
CID 87537496
(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate
CID 54071151

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one?
The IUPAC name of (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one (CID 175753865) is (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one.
What is the SMILES notation for (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one?
The canonical SMILES for (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one is COc1ccc(C(C(=O)[C@@H](N)CS)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one?
The InChIKey is LXLVSIVNUXGGPK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-28-20-10-4-17(5-11-20)25(24(27)23(26)16-31,18-6-12-21(29-2)13-7-18)19-8-14-22(30-3)15-9-19/h4-15,23,31H,16,26H2,1-3H3/t23-/m0/s1.
What are the key properties of (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one?
(3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one has a molecular weight of 437.56 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one is sourced from PubChem (CID 175753865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).