(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C14H20N2O4S — CID 102883213

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H20N2O4S/c1-10-9-21(19,20)7-6-16(10)14(18)13(15)8-11-2-4-12(17)5-3-11/h2-5,10,13,17H,6-9,15H2,1H3/t10?,13-/m0/s1
InChIKeyANZZZUDGJLNYKD-HQVZTVAUSA-N
MW312.39 g/mol
LogP-0.09
Rot. Bonds3

About (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 102883213) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID102883213
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H20N2O4S/c1-10-9-21(19,20)7-6-16(10)14(18)13(15)8-11-2-4-12(17)5-3-11/h2-5,10,13,17H,6-9,15H2,1H3/t10?,13-/m0/s1
InChIKeyANZZZUDGJLNYKD-HQVZTVAUSA-N
XLogP-0.09
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
CID 77020980
2-amino-3-(4-hydroxyphenyl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774255
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780238
(2R)-2-amino-1-(2,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905282
(2S)-2-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 102883338
(2R)-2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 102780518
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104904754
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 103814570
(2S)-2-amino-3,3-dimethyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 113266999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 102883213) is (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is CC1CS(=O)(=O)CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is ANZZZUDGJLNYKD-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-9-21(19,20)7-6-16(10)14(18)13(15)8-11-2-4-12(17)5-3-11/h2-5,10,13,17H,6-9,15H2,1H3/t10?,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 312.39 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 102883213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).